Publications 2018

 

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)

 

Go to Editor View