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- Currently displaying 61 - 80 of 93 publications
Diagrammatic Coupled Cluster Monte Carlo.
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
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
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.
Journal of Chemical Theory and Computation
(2019)
15
127
(doi: 10.1021/acs.jctc.8b00844)
The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
(2018)
(doi: 10.48550/arxiv.1811.11679)
Large scale parallelization in stochastic coupled cluster
The Journal of Chemical Physics
(2018)
149
204103
(doi: 10.1063/1.5047420)
Modeling Electron Transfers Using Quasidiabatic Hartree–Fock States
J Chem Theory Comput
(2018)
14
4629
(doi: 10.1021/acs.jctc.8b00379)
Holomorphic Hartree–Fock Theory: The Nature of Two-Electron Problems
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.
The Journal of Chemical Physics
(2017)
147
194105
(doi: 10.1063/1.5003794)
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion.
The 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
Design, Automation & Test in Europe Conference & Exhibition (DATE), 2017
(2017)
39
416
(doi: 10.23919/date.2017.7927026)
EXTRA: Towards the Exploitation of eXascale Technology for Reconfigurable Architectures
2016 11th International Symposium on Reconfigurable Communication-Centric Systems-on-Chip, ReCoSoC 2016
(2016)
1
(doi: 10.1109/recosoc.2016.7533896)
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo
The Journal of Chemical Physics
(2016)
144
094110
(doi: 10.1063/1.4943113)
Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas.
The Journal of Chemical Physics
(2016)
144
084108
(doi: 10.1063/1.4942173)
Linked coupled cluster Monte Carlo.
The Journal of Chemical Physics
(2016)
144
044111
(doi: 10.1063/1.4940317)
Holomorphic Hartree-Fock Theory: An Inherently Multireference Approach
J Chem Theory Comput
(2015)
12
167
(doi: 10.1021/acs.jctc.5b01005)
EXTRA: Towards an Efficient Open Platform for Reconfigurable High Performance Computing
Proceedings IEEE 18th International Conference on Computational Science and Engineering Cse 2015
(2015)
339
(doi: 10.1109/CSE.2015.54)
Minimising biases in full configuration interaction quantum Monte Carlo.
Journal of Chemical Physics
(2015)
142
104101
(doi: 10.1063/1.4913644)
Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project
Journal of Open Ressearch Software
(2015)
3
9
(doi: 10.5334/jors.bw)
Holomorphic Hartree–Fock Theory and Configuration Interaction
J Chem Theory Comput
(2014)
10
4795
(doi: 10.1021/ct5007696)
