List of Publications


H.-H. Lin, L. Maschio, D. Kats, D. Usvyat and 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)

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

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.-P. Werner, D. Kats, S. Lenz, G. Rauhut, H. Stoll, 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)



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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