James C. Womack
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Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals.
N Mardirossian, LR Pestana, JC Womack, CK Skylaris, T Head-Gordon, ...
The journal of physical chemistry letters 8 (1), 35-40, 2017
DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
JC Womack, L Anton, J Dziedzic, PJ Hasnip, MIJ Probert, CK Skylaris
Journal of chemical theory and computation 14 (3), 1412-1432, 2018
Density fitting for three-electron integrals in explicitly correlated electronic structure theory
JC Womack, FR Manby
The Journal of Chemical Physics 140 (4), 044118, 2014
The ONETEP linear-scaling density functional theory program
JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ...
The Journal of Chemical Physics 152 (17), 174111, 2020
Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
JC Howard, JC Womack, J Dziedzic, CK Skylaris, BP Pritchard, ...
Journal of Chemical Theory and Computation 13 (11), 5572-5581, 2017
Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package
JC Womack, N Mardirossian, M Head-Gordon, CK Skylaris
The Journal of Chemical Physics 145 (20), 204114, 2016
Evaluating Many-Electron Molecular Integrals for Quantum Chemistry
JC Womack
University of Bristol, 2015
Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
J Dziedzic, A Bhandari, L Anton, C Peng, JC Womack, M Famili, D Kramer, ...
The Journal of Physical Chemistry C 124 (14), 7860-7872, 2020
Electron localisation descriptors in ONETEP: a tool for interpreting localisation and bonding in large-scale DFT calculations
RJ Clements, JC Womack, CK Skylaris
Electronic Structure, 2020
Implementation and optimisation of advanced solvent modelling functionality in CASTEP and ONETEP
JC Womack, L Anton, J Dziedzic, PJ Hasnip, MIJ Probert, CK Skylaris
ARCHER eCSE programme technical report, 2017
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