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- Currently displaying 41 - 60 of 76 publications
Parity-Time Symmetry in Hartree–Fock Theory
– 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
– 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.
– Journal of chemical theory and computation
(2019)
15,
1728
(doi: 10.1021/acs.jctc.8b01217)
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
– J Chem Theory Comput
(2019)
15,
127
(doi: 10.1021/acs.jctc.8b00844)
Large Scale Parallelization in Stochastic Coupled Cluster
– 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
(2018)
(doi: 10.48550/arxiv.1811.11679)
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.
– J Chem Phys
(2017)
147,
194105
(doi: 10.1063/1.5003794)
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion.
– 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
– 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
– 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
– 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.
– 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
– Journal of Chemical Theory and Computation
(2015)
12,
167
(doi: 10.1021/acs.jctc.5b01005)
Minimising biases in full configuration interaction quantum Monte Carlo.
– J Chem Phys
(2015)
142,
104101
(doi: 10.1063/1.4913644)