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- Currently displaying 41 - 60 of 83 publications
Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.
– Journal of chemical theory and computation
(2020)
16,
904
(doi: 10.1021/acs.jctc.9b00900)
New approaches to study excited states in density functional theory: general discussion.
– Faraday Discuss
(2020)
224,
483
(doi: 10.1039/d0fd90026e)
Multireference Stochastic Coupled Cluster
– Journal of Theoretical and Computational Chemistry
(2019)
15,
6625
(doi: 10.1021/acs.jctc.9b00741)
General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction
– Journal of Chemical Theory and Computation
(2019)
15,
4851
(doi: 10.1021/acs.jctc.9b00441)
General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction.
– Journal of Chemical Theory and Computation
(2019)
15,
4851
(doi: 10.26434/chemrxiv.8089307.v1)
Using SCF metadynamics to extend density matrix embedding theory to excited states
– The Journal of Chemical Physics
(2019)
151,
034112
(doi: 10.1063/1.5096177)
Preconditioning and Perturbative Estimators in Full Configuration Interaction Quantum Monte Carlo.
– J Chem Theory Comput
(2019)
15,
3537
(doi: 10.1021/acs.jctc.9b00049)
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 27TH IEEE 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.
– J Chem Theory Comput
(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 Co-processing 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)
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)
Modelling 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)