Capturing the Effects of Explicit Waters in Implicit Electrostatics Modeling: Qualitative Justification of Gaussian-Based Dielectric Models in DelPhi
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00151
Abstract: Recently we have implemented a smooth Gaussian-based dielectric function in DelPhi (J. Chem. Theory Comput. 2013, 9, 4, 2126-2136) that models the solute as an object with inhomogeneous dielectric permittivity and provides a smooth transition… read more here.
Keywords: based dielectric; gaussian based; water; electrostatics ... See more keywords
All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00704
Abstract: We describe an all-electron G0W0 implementation for periodic systems with k-point sampling implemented in a crystalline Gaussian basis. Our full-frequency G0W0 method relies on efficient Gaussian density fitting integrals and includes both analytic continuation and… read more here.
Keywords: gaussian based; based g0w0; electron gaussian; core excitation ... See more keywords