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  • Currently displaying 41 - 60 of 76 publications
Parity-Time Symmetry in Hartree–Fock Theory
HGA Burton, AJW Thom, P-F Loos
– Journal of Chemical Theory and Computation
(2019)
15,
4374
(doi: 10.1021/acs.jctc.9b00289)
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 IEEE 27th Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)
(2019)
00,
313
(doi: 10.1109/fccm.2019.00054)
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
(doi: 10.1021/acs.jctc.8b01217)
Diagrammatic Coupled Cluster Monte Carlo.
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– The journal of physical chemistry letters
(2019)
10,
925
(doi: 10.1021/acs.jpclett.9b00067)
Field‐programmable gate arrays and quantum Monte Carlo: Power efficient coprocessing 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
(doi: 10.1002/qua.25853)
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
(doi: 10.1063/1.5085121)
Exciting Determinants in Quantum Monte Carlo: Loading the Dice with Fast, Low-Memory Weights
VA Neufeld, AJW Thom
– J Chem Theory Comput
(2019)
15,
127
(doi: 10.1021/acs.jctc.8b00844)
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
(doi: 10.1063/1.5047420)
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)
(doi: 10.48550/arxiv.1811.11679)
Modeling Electron Transfers Using Quasidiabatic Hartree–Fock States
KT Jensen, RL Benson, S Cardamone, AJW Thom
– J Chem Theory Comput
(2018)
14,
4629
(doi: 10.1021/acs.jctc.8b00379)
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
(doi: 10.1021/acs.jctc.7b00980)
A study of the dense uniform electron gas with high orders of coupled cluster.
VA Neufeld, AJW Thom
– J Chem Phys
(2017)
147,
194105
(doi: 10.1063/1.5003794)
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion.
CJC Scott, AJW Thom
– Journal of Chemical Physics
(2017)
147,
124105
(doi: 10.1063/1.4991795)
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 & TEST IN EUROPE CONFERENCE & EXHIBITION (DATE)
(2017)
416
(doi: 10.23919/DATE.2017.7927026)
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)
1
(doi: 10.1109/recosoc.2016.7533896)
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo
WA Vigor, JS Spencer, MJ Bearpark, AJW Thom
– J Chem Phys
(2016)
144,
094110
(doi: 10.1063/1.4943113)
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
(doi: 10.1063/1.4942173)
Linked coupled cluster Monte Carlo
RST Franklin, JS Spencer, A Zoccante, AJW Thom
– The Journal of Chemical Physics
(2016)
144,
044111
(doi: 10.1063/1.4940317)
Holomorphic Hartree-Fock Theory: An Inherently Multireference Approach
HGA Burton, AJW Thom
– Journal of Chemical Theory and Computation
(2015)
12,
167
(doi: 10.1021/acs.jctc.5b01005)
Minimising biases in full configuration interaction quantum Monte Carlo.
WA Vigor, JS Spencer, MJ Bearpark, AJW Thom
– J Chem Phys
(2015)
142,
104101
(doi: 10.1063/1.4913644)

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