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  • Currently displaying 41 - 60 of 83 publications
Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.
BC Huynh, AJW Thom
– Journal of chemical theory and computation
(2020)
16,
904
New approaches to study excited states in density functional theory: general discussion.
JG Brandenburg, K Burke, E Fromager, M Gatti, S Giarrusso, NI Gidopoulos, P Gori-Giorgi, D Gowland, T Helgaker, MJP Hodgson, L Lacombe, G Levi, P-F Loos, NT Maitra, E Maurina Morais, N Mehta, F Monti, MR Mulay, K Pernal, L Reining, P Romaniello, MR Ryder, A Savin, D Sirbu, AM Teale, AJW Thom, DG Truhlar, J Wetherell, W Yang
– Faraday Discuss
(2020)
224,
483
Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom
– Journal of Theoretical and Computational Chemistry
(2019)
15,
6625
General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction
HGA Burton, AJW Thom
– Journal of Chemical Theory and Computation
(2019)
15,
4851
General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction.
HGA Burton, AJW Thom
– Journal of Chemical Theory and Computation
(2019)
15,
4851
Using SCF metadynamics to extend density matrix embedding theory to excited states
HK Tran, T Van Voorhis, AJW Thom
– The Journal of Chemical Physics
(2019)
151,
034112
Preconditioning and Perturbative Estimators in Full Configuration Interaction Quantum Monte Carlo.
NS Blunt, AJW Thom, CJC Scott
– J Chem Theory Comput
(2019)
15,
3537
Parity-Time Symmetry in Hartree-Fock Theory
HGA Burton, AJW Thom, P-F Loos
– Journal of chemical theory and computation
(2019)
15,
4374
Automated Acceleration of Dataflow-oriented C Applications on FPGA-based Systems
F Peverelli, M Rabozzi, S Cardamone, E Del Sozzo, AJW Thom, MD Santambrogio, L Di Tucci
– 2019 27TH IEEE ANNUAL INTERNATIONAL SYMPOSIUM ON FIELD-PROGRAMMABLE CUSTOM COMPUTING MACHINES (FCCM)
(2019)
00,
313
The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up.
JS Spencer, NS Blunt, S Choi, J Etrych, M-A Filip, WMC Foulkes, RST Franklin, WJ Handley, FD Malone, VA Neufeld, R Di Remigio, TW Rogers, CJC Scott, JJ Shepherd, WA Vigor, J Weston, R Xu, AJW Thom
– J Chem Theory Comput
(2019)
15,
1728
Diagrammatic Coupled Cluster Monte Carlo.
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– The Journal of Physical Chemistry Letters
(2019)
10,
925
Field-Programmable Gate Arrays and Quantum Monte Carlo: Power Efficient Co-processing for Scalable High-Performance Computing
S Cardamone, JRR Kimmitt, HGA Burton, TJ Todman, S Li, W Luk, AJW Thom
– International Journal of Quantum Chemistry
(2019)
119,
e25853
Complex adiabatic connection: A hidden non-Hermitian path from ground to excited states.
HGA Burton, AJW Thom, P-F Loos
– The Journal of chemical physics
(2019)
150,
041103
Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights
VA Neufeld, AJW Thom
– Journal of Chemical Theory and Computation
(2019)
15,
127
Large scale parallelization in stochastic coupled cluster
JS Spencer, VA Neufeld, WA Vigor, RST Franklin, AJW Thom
– The Journal of chemical physics
(2018)
149,
204103
The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
JS Spencer, NS Blunt, S Choi, J Etrych, M-A Filip, WMC Foulkes, RST Franklin, WJ Handley, FD Malone, VA Neufeld, R Di Remigio, TW Rogers, CJC Scott, JJ Shepherd, WA Vigor, J Weston, R Xu, AJW Thom
(2018)
Modelling Electron Transfers Using Quasidiabatic Hartree-Fock States
KT Jensen, RL Benson, S Cardamone, AJW Thom
– J Chem Theory Comput
(2018)
14,
4629
Holomorphic Hartree–Fock Theory: The Nature of Two-Electron Problems
HGA Burton, M Gross, AJW Thom
– Journal of Chemical Theory and Computation
(2018)
14,
607
A study of the dense uniform electron gas with high orders of coupled cluster.
VA Neufeld, AJW Thom
– The Journal of chemical physics
(2017)
147,
194105
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion.
CJC Scott, AJW Thom
– The Journal of chemical physics
(2017)
147,
124105