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  • Currently displaying 21 - 40 of 60 publications
A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction
HGA Burton, AJW Thom
– J Chem Theory Comput
(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
PT-Symmetry in Hartree--Fock Theory
HGA Burton, AJW Thom, P-F Loos
– J Chem Theory Comput
(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, IEEE
– 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
– Journal of chemical theory and computation
(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
– Journal of Chemical Physics
(2018)
149,
204103
Modeling 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
– J Chem Theory Comput
(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
An open reconfigurable research platform as stepping stone to exascale high-performance computing
D Stroobandt, CB Ciobanu, MD Santambrogio, G Figueiredo, A Brokalakis, D Pnevmatikatos, M Huebner, T Becker, AJW Thom
– Proceedings of the 2017 Design, Automation and Test in Europe, DATE 2017
(2017)
416
Extra: Towards the Exploitation of eXascale Technology for Reconfigurable Architectures
D Stroobandt, AL Varbanescu, CB Ciobanu, M Al Kadi, A Brokalakis, G Charitopoulos, T Todman, X Niu, D Pnevmatikatos, A Kulkarni, E Vansteenkiste, W Luk, MD Santambrogio, D Sciuto, M Huebner, T Becker, G Gaydadjiev, A Nikitakis, AJW Thom
– 2016 11th International Symposium on Reconfigurable Communication-Centric Systems-on-Chip, ReCoSoC 2016
(2016)
1
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo
WA Vigor, JS Spencer, MJ Bearpark, AJW Thom
– The Journal of Chemical Physics
(2016)
144,
094110
Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas
JS Spencer, AJW Thom
– Journal of Chemical Physics
(2016)
144,
084108
Linked coupled cluster Monte Carlo
RST Franklin, JS Spencer, A Zoccante, AJW Thom
– The Journal of Chemical Physics
(2016)
144,
044111