Womack, James - University of Southampton

个人简介

08/2015 – Present (University of Southampton) Postdoctoral research with Prof C.-K. Skylaris Subject: Linear-scaling density functional theory • 10/2010 – 09/2015 (University of Bristol) PhD by Research in theoretical / computational chemistry Subject: Molecular integrals in electronic structure methods Supervised by Prof F. R. Manby • 10/2005 – 07/2010 (University of Bristol) BSc in Chemistry (First Class Honours) Final year project in electronic structure methods Supervised by Prof F. R. Manby

研究领域

Density functional theory with linear-scaling computational cost • Exchange-correlation functionals • Ab initio electronic structure methods • Implicit solvation models • Large-scale quantum chemical simulations • High performance scientific computing • Scientific software engineering

近期论文

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Use of the rVV10 nonlocal correlation functional in the B97M-V density functional: defining B97M-rV and related functionals - Mardirossian, Narbe, Ruiz Pestana, Luis, Womack, James C. , Skylaris, Chris-Kriton, Head-Gordon, Teresa and Head-Gordon, Martin Published:2016Publication:The Journal of Physical Chemistry LettersVolume:2017, (8)Page Range:35-40doi:10.1021/acs.jpclett.6b02527 Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package - Womack, James C., Mardirossian, Narbe, Head-Gordon, Martin and Skylaris, Chris Published:2016Publication:The Journal of Chemical PhysicsPage Range:1-21 Density fitting for three-electron integrals in explicitly correlated electronic structure theory - Womack, James C. and Manby, Frederick R. Published:2014Publication:The Journal of Chemical PhysicsVolume:140, (4)Page Range:1-12doi:10.1063/1.4863136