List of Publications


Y. Chen, T. Jiang, H. Chen, E. Han, A. Alavi, K. Yu, E. Wang and J. Chen
Multiconfigurational nature of electron correlation within nitrogen vacancy centers in diamond
Phys. Rev. B 108, 045111 (2023)

E. M. Christlmaier, T. Schraivogel, P. López Ríos, A. Alavi and D. Kats
xTC: An efficient treatment of three-body interactions in transcorrelated methods
J. Chem. Phys. 159, 014113 (2023)

A. Grewal, C. C. Leon, K. Kuhnke, K. Kern and O. Gunnarsson
Character of Electronic States in the Transport Gap of Molecules on Surfaces
ACS Nano, 17, 13176-13184 (2023)

E. Posenitskiy, V. G. Chilkuri, A. Ammar, M. Hapka, K. Pernal, R, Shinde, E. J. Landinez Borda, C. Filippi, K. Nakano, O. Kohulák, S. Sorella, P. de Oliveira Castro, W. Jalby, P. López Ríos, A. Alavi and A. Scemama
TREXIO: A file format and library for quantum chemistry
J. Chem. Phys. 158, 174801 (2023)

I. O. Sokolov, W. Dobrautz, H. Luo, A. Alavi and Ivano Tavernelli
Orders of magnitude increased accuracy for quantum many-body problems
on quantum computers via an exact transcorrelated method
Phys. Rev. Research 5, 023174 (2023)

T. Schraivogel, E. M. Christlmaier, P. López Ríos, A. Alavi and D. Kats
Transcorrelated coupled cluster methods. II. Molecular
J. Chem. Phys. 158, 214106 (2023)

J. P. Haupt, S. M. Hosseini, P. López Ríos, W. Dobrautz, A. Cohen and A. Alavi
Optimizing Jastrow factors for the transcorrelated method
J. Chem. Phys. 158, 224105 (2023)

K. Liao, H. Zhai, E.M. Christlmaier, T. Schraivogel, P. Lopez Ríos, D. Kats and A. Alavi
Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in Molecules
J. Chem. Theory Comput. 19 (2023) 1734–1743

R. Han, S. Luber, G. Li Manni
Magnetic Interactions in a [Co(II)3Er(III)(OR)4] Model Cubane Through Forefront Multiconfigurational Methods
Journal of Chemical Theory and Computation (2023)

G. Li Manni, I. Fernández Galván, A. Alavi, F. Aleotti, F. Aquilante, J.Autschbach, et al.
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
ChemRxiv. Cambridge: Cambridge Open Engage; 2023
doi: 10.26434/chemrxiv-2023-b7f0j-v2

G. Li Manni, D. Kats, and N. Liebermann
Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach,
J. Chem. Theory Comput. 19 (2023) 1218–1230


N. Liebermann, K. Ghanem and  A. Alavi
Importance-sampling FCIQMC: Solving weak sign-problem systems    
J. Chem. Phys. 157, 124111 (2022)

B. X. Shi, V. Kapil, A. Zen, J. Chen, A. Alavi and A. Michaelides
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides  
J. Chem. Phys. 156, 124704 (2022)

V. M. Katukuri, N. A. Bogdanov and A. Alavi
Ab Initio Wavefunction Analysis of Electron Removal Quasi-Particle State of NdNiO2 With Fully Correlated Quantum Chemical Methods
Frontiers in Physics (2022)

H. Luo and A. Alavi
Perturbation calculation of the uniform electron gas with a transcorrelated Hamiltonian
J. Chem. Phys. 157, 074105 (2022)

W. Dobrautz, V. M. Katukuri, N. A. Bogdanov, D. Kats, G. Li Manni and A. Alavi
Combined unitary and symmetric group approach applied to low-dimensional Heisenberg spin systems
Phys. Rev. B 105, 195123 (2022)

E. Vitale, G. Li Manni, A. Alavi and D. Kats,
FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems
J. Chem. Theory Comput. 18, 3427 (2022)

E. M. Christlmaier, D. Kats, A. Alavi and D. Usvyat
Full Configuration Interaction Quantum Monte Carlo Treatment of Fragments Embedded in a Periodic Mean Field.
J. Chem. Phys. 156, 154107 (2022)

O. Weser, N. Liebermann, D. Kats, A. Alavi and G. Li Manni
Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach
J. Phys. Chem. A, vol. 12, p. 2050 (2022)

C. C. Leon, A. Grewal, K. Kuhnke, K. Kern and O. Gunnarsson
Anionic character of the conduction band of sodium chloride
Nature Communications 13, 981 (2022)

O. Weser, K. Guther, K. Ghanem and G. Li Manni
Stochastic Generalised Active SpaceSelf-Consistent Field:Theory and Application
Journal of Chemical Theory and Computation, 18, 1, 251–272 (2022)


N. A. Bogdanov, G. Li Manni, S. Sharma, O. Gunnarsson and A. Alavi
Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates
Nat. Phys (2021)

J. Kirkpatrick, B. McMorrow, D. H. P. Turban, A. L. Gaunt, J. S. Spencer, A. G. D. G. Matthews, A. Obika, L. Thiry, M. Fortunato, D. Pfau, L. Román Castellanos, S. Petersen, A. W. R. Nelson, P. Kohli, P. Mori-Sánchez, D. Hassabis and A. J. Cohen
Pushing the frontiers of density functionals by solving the fractional electron problem
Science, 374, 6573, 1385-1389 (2021)

S. Yun, W. Dobrautz, H. Luo and A. Alavi
Benchmark study of Nagaoka ferromagnetism by spin-adapted full configuration interaction quantum Monte Carlo
Phys. Rev. B 104, 235102

T. Schraivogel, A. J. Cohen, A. Alavi and D. Kats
Transcorrelated Coupled Cluster Methods
J. Chem. Phys. 2021, 155, 191101

H. Kurz, G. Hörner, O. Weser, G. Li Manni and B. Weber
Quenched Lewis Acidity: Studies on the Medium Dependent Fluorescence of Zinc(II) Complexes
Chemistry Europe Wiley (2021)

G. Li Manni
Modeling Magnetic Interactions in High-Valent Trinuclear [Mn(IV)3O4]4+ Complexes Through Highly Compressed Multi-Configurational Wave Functions
Physical Chemistry Chemical Physics, 23, 19766-19780 (2021)

W. Dobrautz, O. Weser, N. A. Bogdanov, A. Alavi and G. Li Manni
Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron−Sulfur Clusters
Journal of Chemical Theory and Computation (2021)

T. Schraivogel and D. Kats
Accuracy of the Distinguishable Cluster Approximation for Triple Excitations for Open-Shell Molecules and Excited States
J. Chem. Phys. 155, 064101 (2021)

K. Liao, T. Schraivogel, H. Luo, D. Kats and A. Alavi
Towards efficient and accurate ab initio solutions to periodic systems via transcorrelation and coupled cluster theory
Phys. Rev. Research 3, 033072 (2021)

K. Guther, A. J. Cohen, L. Hongjun and A. Alavi
Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets
J. Chem. Phys. 155, 011102 (2021)

G. Li Manni, W. Dobrautz, N. A. Bogdanov, K. Guther and A. Alavi
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe (III) 4S4] Cubanes
J. Phys. Chem. A 2021, 125, 4727 4740

U. Ebling, A. Alavi and J. Brand

Signatures of the BCS-BEC crossover in the yrast spectra of Fermi quantum rings

Phys. Rev. Research 3, 023142 (2021)

T. Jiang, Y. Chen, N. A. Bogdanov, E. Wang, A. Alavi and J. Chen
A full configuration interaction quantum Monte Carlo study of ScO, TiO and VO molecules
J. Chem. Phys. 154, 164302 (2021)

K. Ghanem, N. Liebermann and A. Alavi
Population control bias and importance sampling in full configuration interaction quantum Monte Carlo
Phys. Rev. B 103, 155135 (2021)

K. Liao, T. Shen, X.-Z. Li, A. Alavi and A. Grüneis
Structural and electronic properties of solid molecular hydrogen from many-electron theories
Phys. Rev. B 103, 054111 (2021)

C.C. Leon, K. Kuhnke and O. Gunnarsson
Band Bending and Beyond
J. Phys. Chem. C 125, 3206 (2021)


G. Li Manni, K. Guther, D. Ma and W. Dobrautz
Foundation of Multi-Configurational Quantum Chemistry
Quantum Chemistry and Dynamics of Excited States: Methods and Applications, 133 (2020)

M. R. Yang, E. Pahl and J. Brand
Improved walker population control for full configuration interaction quantum Monte Carlo
Journal of Chemical Physics 153, 174103 (2020)

O. Weser, L. Freitag, K. Guther, A. Alavi and G. Li Manni
Chemical insights into the electronic structure of Fe(ll) porphyrin using FCIQMC, DMRG and generalized active spaces
International Journal of Quantum Chemistry 121, e26454 (2020)

Q. M. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z. H. Cui, J. J. Eriksen, Y. Gao, S. Guo, J. Hermann, M. R. Hermes, K. Koh, P. Koval, S. Lehtola, Z. D. Li, J. Z Liu, N. Mardirossian, J. D. McClain, M. Motta, B. Mussard, H. Q. Pham,
A. Pulkin, W. Purwanto, P. J. Robinson, E. Ronca, E. Sayfutyarova, M. Scheurer, H. F. Schurkus, J. E. T. Smith, C. Sun, S. N. Sun, S. Upadhyay, L. K. Wagner, X. Wang, A. White, J. D. Whitfield, M. J. Williamson, S. Wouters, J. Yang, J. M. Yu, T. Y Zhu, T. C. Berkelbach, S. Sharma, A. Sokolov and G. K. L. Chan
Recent developments in the PySCF program package
Journal of Chemical Physics 153, 024109 (2020)

W. Y. Qian, X. X. Chu, C. Song, Z. Wu, M. Q. Jiao, H. W. Liu, B. Zou, G. Rauhut, D. P. Tew, L. N. Wang and X.  Q. Zeng
Hydrogen-Atom Tunneling in Metaphosphorous Acid
Chemistry - A European Journal 26, 8205-8209 (2020)

V. M. Katukuri, N. A. Bogdanov, O. Weser, J. van den Brink and A. Alavi
Electronic correlations and magnetic interactions in infinite-layer NdNi02
Physical Review B 102, 241112 (2020)

W. Fang, J. Chen, P. Pedevilla, X. Z. Li, J. O. Richardson and A. Michaelides
Origins of fast diffusion of water dimers on surfaces
Nature Communications 11, 1689 (2020)

S. Erfort, M. Tschope, G. Rauhut, X. Q. Zeng and D. P. Tew
Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis-trans isomerization of HOPO
Journal of Chemical Physics 152, 174306 (2020)

S. G. Balasubramani, G. P. Chen, S. Coriani, M. Diedenhofen, M. S. Frank, Y. J. Franzke, F. Furche, R. Grotjahn, M. E. Harding, C. Hättig, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. M. Khah, S. K. Khani, T. Müller, F. Mack, B. D. Nguyen, S. M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D. P. Tew, C. van Wüllen, V. K. Voora, F. Weigend, A. Wodynski and J. M. Yu
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Journal of Chemical Physics 152, 184107 (2020)

H.-H. Lin, L. Maschio, D. Kats, D. Usvyat, T. Heine
Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree-Fock Wave Function
J. Chem. Theory Comput. 16, 7100 (2020)

J. J. Eriksen, T. A. Anderson, J. E. Deustua, K. Ghanem, D. Hait, M. R. Hoffmann, S. Lee, D. S. Levine, I. Magoulas, J. Shen, N. M. Tubman, K. B. Whaley, E. Xu, Y. Yao, N. Zhang, A. Alavi, G. K.-L. Chan, M. Head-Gordon, W. Liu, P. Piecuch, S. Sharma, S. L. Ten-no, C. J. Umrigar and J. Gauss
The Ground State Electronic Energy of Benzene
J. Phys. Chem. Lett. 2020, 11, 8922-8929

K. Ghanem, K. Guther and A. Alavi
The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications
J. Chem. Phys. 153, 224115 (2020)

J. Chen, N. A. Bogdanov, D. Usvyat, W. Fang, A. Michaelides, and A. Alavi
The color center singlet state of oxygen vacancies in TiO2
J. Chem. Phys. 153, 204704 (2020)

P. Jeszenszki, U. Ebling, H. Luo, A. Alavi and J. Brand
Eliminating the wave-function singularity for ultracold atoms by a similarity transformation
Phys. Rev. Research 2, 043270 (2020)

K. Guther, R. J. Anderson, N. S. Blunt, N. A. Bogdanov, D. Cleland, N. Dattani, W. Dobrautz, K. Ghanem, P. Jeszenszki, N. Liebermann, G. Li Manni, A. Y. Lozovoi, H. Luo, D. Ma, F. Merz, C. Overy, M. Rampp, P.  K. Samantha, L. R. Schwarz, J. J. Shepherd, S. D. Smart, E. Vitale, O. Weser, G. H. Booth and A. Alavi
NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
J. Chem. Phys.153, 034107 (2020)

E. Vitale, A. Alavi, D. Kats
FCIQMC-Tailored Distinguishable Cluster Approach
J. Chem. Theory Comput. 16 (9), 5621-5634 (2020)

H.-J. Werner, P. J. Knowles, F. R. Manby, J. A. Black, K. Doll, A. Heßelmann, D. Kats, A. Köhn, T. Korona, D. A. Kreplin, Q. Ma, T. F. Miller, A. Mitrushchenkov, K. A. Peterson, I. Polyak, G. Rauhut, M. Sibaev
The Molpro quantum chemistry package
J. Chem. Phys., 152 (14), 144107 (2020)

K. Ghanem and E. Koch
Extending the average spectrum method: Grid point sampling and density averaging
Physical Review B 102, 035114 (2020)

C. C. Leon, O. Gunnarsson, D. G. de Oteyza, A. Roslawska, P. Merino, A. Grewal, K. Kuhnke and K. Kern
Single photon emission from a plasmonic light source driven by a local field-induced coulomb blockade
ACS Nano 14, 4226-4223 (2020)

R. J. Needs, M. D. Towler, N. D. Drummond, P. López Ríos and J. R. Trail
Variational and diffusion quantum Monte Carlo calculations with the CASINO code
The Journal of Chemical Physics 152, 154106 (2020)

J. Chen, C. Penschke, A. Alavi and A. Michaelides
Small polarons and the Janus nature of TiO2(110)
Physical Review, B 101, 115402 (2020)

K. Ghanem and E. Koch
Average spectrum method for analytic continuation:
Efficient blocked-mode sampling and dependence on the discretization grid
Physical Review B 101, 085111 (2020)

G. Li Manni, W. Dobrautz and A. Alavi
Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems
J. Chem. Theory Comput., 16, 4, 2202–2215 (2020)

J. G. Vale, S. Calder, N. A. Bogdanov, C. Donnerer, M.Moretti Sala, N. R. Davies, D. Mandrus, J. van den Brink, A. D. Christianson and D. F. McMorrow
Spin and orbital excitations through the metal-to-insulator transition in Cd2Os2O7 probed with high-resolution resonant inelastic x-ray scattering
Physical Review, B 101, 014441 (2020)


J. G. Brandenburg, A. Zen, M. Fitzner, B. Ramberger, G. Kresse, T. Tsatsoulis, A. Grüneis, A. Michaelides and D. Alfe
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
The Journal of Physical Chemistry Letters 10, 358-368 (2019)

R. Santagati, J. W. Wang, A. A. Gentile, S. Paesani, N. Wiebe, J. R. McClean, S. Morley-Short, P. J. Shadbolt, D. Bonneau, J. W. Silverstone, D. P. Tew, X. Q. Zhou, J. L. O'Brien and M. G. Thompson
Witnessing eigenstates for quantum simulation of Hamiltonian spectra
Science Advances 4, eaap9646 (2019)

P. Mori-Sanchez and A. Cohen
Calculating the Levy constrained search for the exact functional of density functional theory
Abstracts of Papers of the American Chemical Society 255, PHYS 268 (2019)

M. K. Kesharwani, N. Sylvetsky, A. Köhn, D. P. Tew and J. M. L. Martin
Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies
Journal of Chemical Physics 149, 154109 (2019)

I. F. Galvań, M. Vacher, A. Alavi, C. Angeli, F. Aquilante, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. Gonzaĺez, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovacěvic,́ E. Kal̈lman, G. Li Manni, M. Lundberg, P. Å. Malmqvist, P. Marquetand, M. Olivucci, M. Oppel, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, T. A. Wesołowski, P.-O. Widmark, S. Wouters, A. Zech, J. P. Zobel and R. Lindh
OpenMolcas: From Source Code to Insight
J. Chem. Theory Comput. 2019, 15, 5925−5964

D. P. Tew
Principal Domains in Local Correlation Theory
J. Chem. Theory Comput. 2019, 15, 12, 6597-6606

S. C. Althorpe, A. M. Alvertis, W. Barford, R. L. Benson, I. Burghardt, S. Giannini, S. Habershon, S. Hammes-Schiffer, S. Hay, S. Iyengar, A. Kelly, K. Komarova, J. Lawrence, Y. Litman, C. Martens, R. J. Maurer, D. Plant, M. Rossi, K. Sakaushi, A. Schile, S. Sturniolo, D. P. Tew, G. Trenins and G. Worth
Zero-point energy and tunnelling: general discussion
Faraday Discussions 221, 478-500 (2019)

J. Klimeš and D.P. Tew
Efficient and accurate description of adsorption in zeolites
The Journal of Chemical Physics 151, 234108 (2019)

W. Fang, J. Chen, Y. Feng, X.-Z. Li and A. Michaelides
The quantum nature of hydrogen
International Reviews in Physical Chemistry 38, 35 (2019)

M. Hart, J. Chen, A. Michaelides, A. Sella, M. S. P. Shaffer and C. G. Salzmann
One-Dimensional Pnictogen Allotropes inside Single-Wall Carbon Nanotubes
Inorganic Chemistry, 58, 15216 (2019)

K. Ghanem, A. Lozovoi and A. Alavi
Unbiasing the initiator approximation in full configuration interaction Quantum Monte Carlo
The Journal of Chemical Physics 151, 224108 (2019)

K. Liao, X. Z. Li, A. Alavi and A. Grüneis
A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures
npj Computational Materials 5, 110 (2019)

A. J. Cohen, H. Luo, K. Guther, W. Dobrautz, D. P. Tew and A. Alavi
Similarity transformation of the electronic Schrödinger equation via Jastrow factorization
The Journal of Chemical Physics 151, 061101 (2019)

W. Dobrautz, S. D. Smart and A. Alavi
Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach
The Journal of Chemical Physics 151, 094104 (2019)

D. Kats, H.-J. Werner
Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2)
The Journal of Chemical Physics 150, 214107 (2019)

P. López Ríos, G. J. Conduit
Tail-regression estimator for heavy-tailed distributions of known tail indices and its application to continuum quantum Monte Carlo data
Physical Review E 99, 063312 (2019)

C. C. Leon, A. Rosławska, A. Grewal, O. Gunnarsson, K. Kuhnke, K. Kern
Photon superbunching from a generic tunnel junction
ScienceAdvances 5, eaav4986 (2019)

P. P. Hallmen, H.-J. Werner, D. Kats, S. Lenz, G. Rauhut, H. Stoll and J. van Slageren
Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes
Physical Chemistry Chemical Physics 21, 9769-78 (2019)

R. J. Shannon, B. Hornung, D. P. Tew, D. R. Glowacki
Anharmonic Molecular Mechanics: Ab Initio Based Morse Parameterisations for the Popular MM3 Force Field
The Journal of Physical Chemistry A 2019, 123, 2991-2999

D. P. Tew, C. Hättig, N. Graf
Anharmonic excited state frequencies of para-difluorbenzene, toluene and catechol using analytic RI-CC2 second derivatives
Physical Chemistry Chemical Physics 2019

R. Chhantyal-Pun, R. J. Shannon, D. P. Tew, R. L. Caravan, M. Duchi, C. Wong, A. Ingham, C. Feldmann, M. R. McGillen, M. Anwar, H. Khan, I. O. Antonov, B. Rotavera, K. Ramasesha, D. L. Osborn, C. A. Taatjes, C. J. Percival, D. E. Shallcross, A. J. Orr-Ewing
Experimental and computational studies of Criegee intermediate reactions with NH3 and CH3NH2
Physical Chemistry Chemical Physics 2019

G. Li Manni, D. Kats, D. P. Tew, A. Alavi
Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins
Journal of Chemical Theory and Computation 15, 1492-1497 (2019)

Y. A. Aoto, A. Bargholz, D. Kats, H.-J. Werner, A. Köhn
Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order
Journal of Chemical Theory and Computation 15, 2291-2305 (2019)

D. Kats, A. Köhn
On the distinguishable cluster approximation for triple excitations
The Journal of Chemical Physics 150, 151101 (2019)

D. Kats, D. P. Tew
Orbital-Optimized Distinguishable Cluster Theory with Explicit Correlation
Journal of Chemical Theory and Computation 15, 13–17 (2019)

P. Jeszenszki, A. Alavi, J. Brand
Are smooth pseudopotentials a good choice for representing short-range interactions?
Physical Review A 99, 033608 (2019)

W. Dobrautz, H. Luo, A. Alavi
Compact numerical solutions to the two-dimensional repulsive Hubbard model obtained via nonunitary similarity transformations
Physical Review B 99, 075119 (2019)


N.S. Blunt, A. Alavi, G.H. Booth
Nonlinear biases, stochastically sampled effective Hamiltonians, and spectral functions in quantum Monte Carlo methods
Physical Review B 98, 085118, (2018)

R. Chhantyal-Pun, B. Rotavera, M.R. McGillen, M. Anwar, H .Khan, A.J. Eskola, R.L. Caravan, L. Blacker, D.P. Tew, D.L. Osborn, C.J. Percival, C.A. Taatjes, D.E. Shallcross, A.J. Orr-Ewing
Criegee Intermediate Reactions with Carboxylic Acids: A Potential Source of Secondary Organic Aerosol in the Atmosphere
ACS Earth and Space Chemistry 2, 833-842 (2018)

J. Chen, A. Michaelides
Sticky when wet
Nature Chemistry 10, 376-377 (2018)

A. Cohen, P. Mori-Sanchez
Constrained searches in density functional and wavefunction theories
Abstracts of Papers of the American Chemical Society 255, 268 (2018)

E. Giner, D.P. Tew, Y. Garniron, A. Alavi
Interplay between Electronic Correlation and Metal–Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu2+ Complexes
Journal of Chemical Theory and Computation, ASAP
DOI: 10.1021/acs.jctc.8b00591

T. Gruber, A. Grüneis
Ab initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory
Physical Review B 98, 134108 (2018)

T. Gruber, K. Liao, T. Tsatsoulis, F. Hummel, A. Grüneis
Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
Physical Review X 8, 021043 (2018)

O. Gunnarsson, J. Merino, T. Schäfer, G. Sangiovanni, G. Rohringer, A. Toschi
Complementary views on electron spectra: From fluctuation diagnostics to real-space correlations
Physical Review B 97, 125134 (2018)

K. Guther, W. Dobrautz, O. Gunnarsson, A. Alavi
Time propagation and spectroscopy of Fermionic systems using a stochastic technique
Physical Review Letters 121, 056401 (2018)

M. Hart,  J. Chen,  A. Michaelides, A. Sella, Milo, S.P. Shaffer, C.G. Salzmann
One‐Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single‐Wall Carbon Nanotubes
Angewandte Chemie International Edition 57, 11649-11653 (2018)

F. Hetfleisch, O. Gunnarsson, R. Srama, J.E. Han, M. Stepper, H.-P. Roeser, A. Bohr, J.S. Lopez, M. Mashmool, S. Roth
Chemical effects of alkali atoms on critical temperature in superconducting alkali-doped fullerides
Physica C 546, 34-43 (2018)

P. Jeszenszki, H. Luo, A. Alavi, J. Brand
Accelerating the convergence of exact diagonalization with the transcorrelated method: Quantum gas in one dimension with contact interactions
Physical Review A 98, 053627 (2018)

P. Jeszenszki, A.Yu. Cherny, J. Brand
s-wave scattering length of a Gaussian potential
Physical Review A 97, 042708 (2018)

D. Kats
Improving the distinguishable cluster results: spin-component scaling
Molecular Physics 116, 1435–1442 (2018)

D. Kats, D. Usvyat, F.R. Manby
Particle–hole symmetry in many-body theories of electron correlation
Molecular Physics 116, 1496–1503 (2018)

P. Kumar Samanta, N.S. Blunt, G.H. Booth
Response formalism within full configuration interaction quantum Monte Carlo: static properties and electrical response
Journal of Chemical Theory and Computation 14, 3532-3546 (2018)

P. Kumar Samanta, A. Köhn
First order properties from internally contracted multireference coupled-cluster theory with particular focus on hyperfine coupling tensor
Journal of Chemical Physics 149, 064101 (2018)

G. Laude, D. Calderini, D.P. Tew, J.O. Richardson
Ab initio instanton rate theory made efficient using Gaussian process regression
Faraday Discussions, DOI: 10.1039/C8FD00085A (2018)

P. López Ríos, B. Monserrat, R.J. Needs
Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values
Physical Review B 97, 054104 (2018)

P. López Ríos, A. Perali, R.J. Needs, David Neilson
Evidence from quantum Monte Carlo simulations of large-gap superfluidity and BCS-BEC crossover in double electron-hole layers
Physical Review Letters 120, 177701 (2018)

H. Luo, A. Alavi
Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas
Journal of Chemical Theory and Computation 14, 1403-1411 (2018)

G. Li Manni, A. Alavi
Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin
Journal of Physical Chemistry A 122, 4935-4947 (2018)

T. Merz, G. Bierhance, E.-C. Flach, D. Kats, D. Usvyat, M. Schütz
Description of excited states in photochemistry with theoretical methods
Physical Sciences Reviews (2018)

B. Monserrat, N.D. Drummond, P. Dalladay-Simpson, R.T. Howie, P. López Ríos, E. Gregoryanz, C.J. Pickard, R.J. Needs
Structure and Metallicity of Phase V of Hydrogen
Physical Review Letters 120, 255701 (2018)

P. Mori-Sánchez, A.J. Cohen
Exact Density Functional Obtained via the Levy Constrained Search
The Journal of Physical Chemistry Letters 9, 4910-4914 (2018)

A. Roslawska, P. Merino, C. Große, C.C. Leon, O. Gunnarsson, M. Etzkorn, K. Kuhnke, K. Kern
Molecular scale electroluminnescence of charge dynamics at the quantum limit
Nano Letters 18, 4001-4007 (2018)

M. Ruggeri, P. López Ríos, A. Alavi
Correlation energies of the high-density spin-polarized electron gas to meV accuracy
Physical Review B 98, 161105(R) (2018)

M. Ruggeri, S. Moroni, M. Holzmann
Nonlinear Network Description for Many-Body Quantum Systems in Continuous Space
Physical Review Letters 120, 205302 (2018)

R. Santagati, J. Wang, A.A. Gentile, S. Paesani, N. Wiebe, J.R. McClean, S. Morley-Short, P.J. Shadbolt, D. Bonneau, J.W. Silverstone, D.P. Tew, X. Zhou, J.L. O’Brien, M.G. Thompson
Witnessing eigenstates for quantum simulation of Hamiltonian spectra
Science Advances 4, eaap9646 (2018)

C. Sparrow, E. Martín-López, N. Maraviglia, A. Neville, C. Harrold, J. Carolan, Y.N. Joglekar, T. Hashimoto, N. Matsuda, J.L. O’Brien, D.P Tew, A. Laing
Simulating the vibrational quantum dynamics of molecules using photonics
Nature 557, 660-667 (2018)

P. Thunström, O. Gunnarsson, S. Ciuchi, G. Rohringer
Analytical investigation of singularities in two-particle irreducible vertex functions of the Hubbard atom
Physical Review B 98, 235107 (2018)

D. Tew
Communication: Quasi-robust local density fitting
The Journal of Chemical Physics 148, 011102 (2018)

D. Tew, D. Kats
Relaxing Constrained Amplitudes: Improved F12 Treatments of Orbital Optimization and Core-Valence Correlation Energies
Journal of Chemical Theory and Computation 14, 5435–5440 (2018)

T. Tsatsoulis, S. Sakong, A.Gross and A. Grüneis
Reaction energetics of hydrogen on Si(100) surface: A periodic many-electron theory study
Journal of Chemical Physics 149, 244105 (2018)

L. Veis, A. Antalík, Ö. Legeza, A. Alavi, J. Pittner
The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies
Journal of  Chemical Theory and Computation 14, 2439-2445 (2018)





N. S. Blunt, G. H. Booth and Ali Alavi
Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution
J. Chem. Phys. 146, 244105 (2017)

N. A Bogdanov, V. Bisogni, R. Kraus, C. Monney, K. Zhou, T. Schmitt, J. Geck, A. O. Mitrushchenkov, H. Stoll, J. v. d. Brink and L. Hozoi
Orbital breathing effects in the computation of x-ray d-ion spectra in solids by ab initio wave-function-based methods
J. Phys.: Condens. Matter. 29 035502 (2017)

L. Gagliardi, D. Truhlar, G. Li Manni, R. Carlson, C. Hoyer, J. Bao
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
Accounts of Chemical Research 50, 66-73 (2017)

E. Giner, C. Angeli, Y. Garniron, A. Scemama, J.-P. Malrieu
A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves
The Journal of Chemical Physics 146, 224108 (2017)

E. Giner, C. Angeli, A. Scemama, J.-P. Malrieu
Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects
Computational and Theoretical Chemistry 1116, 134-140 (2017)

E. Giner, L. Tenti, C. Angeli, N. Ferré
Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory
Journal of Chemical Theory and Computation 13, 475-487 (2017)

Ch. Große, P. Merino, A. Rosławska, O. Gunnarsson, K. Kuhnke, K. Kern
Submolecular Electroluminescence Mapping of Organic Semiconductors
ACS Nano 11, 1230-1237 (2017)

J. Grossi,  D. Kooi, K. Giesbertz, M. Seidl, A. Cohen, P. Mori-Sanchez, P. Gori-Giorgi
Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory
Journal of Chemical Theory and Computation 13, 6089-6100 (2017)

O. Gunnarsson, G. Rohringer, T. Schäfer, G. Sangiovanni, A. Toschi
Breakdown of Traditional Many-Body Theories for Correlated Electron
Physical Review Letters 119, 056402 (2017)

G. Jeanmairet, S. Sharma, A. Alavi
Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method
The Journal Journal of Chemical Physics 146, 044107 (2017)

L. R. Schwarz, A. Alavi, G.H. Booth
Projector Quantum Monte Carlo Method for Nonlinear Wave Functions
Physical Review Letters 118, 176403 (2017)

S. Sharma, A.A. Holmes, G. Jeanmairet, A. Alavi, C.J. Umrigar
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
Journal of Chemical Theory and Computation 13, 1595-1604 (2017)

S. Sharma, G. Knizia, S. Guo, A. Alavi
Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory
Journal of Chemical Theory and Computation 13, 488-498 (2017)

L. Tenti, E. Giner, J.-P. Malrieu, C. Angeli
Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes
Computational and Theoretical Chemistry 1116, 102-111 (2017)





F. Aquilante, J. Autschbach, R. Carlson, L. Chibotaru, M. Delcey, L. De Vico, I. Galvan, N. Ferre, L. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. Hoyer, G. Li Manni, H. Lischka, D. Ma, P. Malmqvist, T. Muller, A. Nenov, M. Olivucci, T. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Marti, M. Stenrup, D. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. Vysotskiy, O. Weingart, F. Zapata, R. Lindh
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Journal of Computational Chemistry 37, 506-541 (2016)

C. Große, O. Gunnarsson, P. Merino, K. Kuhnke, K. Kern
Nanoscale Imaging of Charge Carrier and Exciton Trapping at Structural Defects in Organic Semiconductors
Nano Letters 16, 2084-2089 (2016)

O. Gunnarsson, T. Schäfer, J. P. F. LeBlanc, J. Merino, G. Sangiovanni, G. Rohringer, A. Toschi
Parquet decomposition calculations of the electronic self-energy
Physical Review B 93, 245102 (2016)

J.A.F. Kersten, G.H. Booth, A. Alavi
Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo
The Journal of Chemical Physics 145, 054117 (2016)

G. Li Manni, S.D. Smart, A. Alavi
Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo
within a Super-CI Framework, with Application to Challenging Metal- Porphyrins
Journal of Chemical Theory and Computation 12, 1245-1258 (2016)

D. Ma, G. Li Manni, J. Olsen, L. Gagliardi
Second-Order Perturbation Theory for Generalized Active Space Self Consistent-Field Wave Functions
Journal of Chemical Theory and Computation 12, 3208-3213 (2016)

J. Merino, O. Gunnarsson, G. Kotliar
Self-energy behavior away from the Fermi surface in doped Mott insulators
Journal of Physics: Condensed Matter 28, 045501 (2016)

T. Schäfer, S. Ciuchi, M. Wallerberger, P. Thunström, O. Gunnarsson, G. Sangiovanni, G. Rohringer, A. Toschi
Nonperturbative landscape of the Mott-Hubbard transition: Multiple divergence lines around the critical endpoint
Physical Review B 94, 235108 (2016)





N.S. Blunt, A. Alavi, G.H. Booth
Krylov-projected quantum Monte Carlo
Physical Review Letters 115, 050603 (2015)

N.S. Blunt, S.D. Smart, G.H. Booth, A. Alavi
An excited-state approach within full configuration interaction quantum Monte Carlo
The Journal of Chemical Physics 143, 134117 (2015)

N.S. Blunt, S.D. Smart, J.A.F. Kersten, J.S. Spencer, G.H. Booth, A. Alavi
Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application
The Journal of Chemical Physics 142, 184107 (2015)

O. Gunnarsson, T. Schäfer, J. P. F. LeBlanc, E. Gull, J. Merino, G. Sangiovanni, G. Rohringer, A. Toschi
Fluctuation Diagnostics of the Electron Self-Energy: Origin of the Pseudogap Physics
Physical Review Letter 114, 236402 (2015) 

T.C. King, P.D. Matthews, H. Glass, J.A. Cormack, J.P. Holgado, M. Leskes, J.M. Griffin, O.A. Scherman, P.D. Barker, C.P. Grey, S.E. Dutton, R.M. Lambert, G. Tustin, A. Alavi, D.S. Wright
Theory and Practice: Bulk Synthesis of C3B and its H2- and Li-Storage Capacity
Angewandte Chemie 127, 6017-6021 (2015)

A. Michaelides, T. Martinez, A. Alavi, G. Kresse, F. Manby
Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces
The Journal of Chemical Physics 143, 102601 (2015)

L.R. Schwarz, G.H. Booth, A. Alavi
Insights into the structure of many-electron wave functions of Mott-insulating antiferromagnets:
The three-band Hubbard model in full configuration interaction quantum Monte Carlo
Physical Review B 91, 045139 (2015)

S. Sharma, A. Alavi
Multireference linearized Coupled Cluster theory with Matrix Product States
Journal of Chemical Physics 143, 102815 (2015)

R.E. Thomas, G.H. Booth, A. Alavi
Accurate ab initio calculation of ionization potentials of the first-row transition metals with the configuration-interaction quantum Monte Carlo technique
Physical Review Letters 114, 033001 (2015)

R.E. Thomas, D. Opalka, C. Overy, P.J. Knowles, A. Alavi, G.H. Booth
Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo
The Journal of Chemical Physics 143, 054108 (2015)

R.E. Thomas, Q. Sun, A. Alavi, G.H. Booth
Stochastic Multiconfigurational Self-Consistent Field Theory
Journal of Chemical Theory and Computation 11, 5316-5325 (2015)

K. Vogiatzis, G. Manni, S. Stoneburner, D. Ma, L. Gagliardi
Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study
Journal of Chemical Theory and Computation 11, 3010-3021 (2015)





G.H. Booth, S.D. Smart, A. Alavi
Linear-scaling and parallelisable algorithms for stochastic quantum chemistry
Molecular Physics 112, 1855-1869 (2014)

Y. Lu, M. Höppner, O. Gunnarsson, M.W. Haverkort
Efficient real-frequency solver for dynamical mean-field theory
Physical Review B 90, 085102 (2014)

J. Merino, O. Gunnarsson
Pseudogap and singlet formation in organic and cuprate superconductors
Physical Review B 89, 245130 (2014)

C. Overy, G.H. Booth, N.S. Blunt, J.J. Shepherd, D. Cleland, A. Alavi
Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo
Journal of Chemical Physics 141, 244117 (2014)


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