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physics.chem-ph2024
Use of multigrids to reduce the cost of performing interpolative separable density fitting
Kori E. Smyser, Alec White, Sandeep Sharma
In this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decompos…
physics.chem-ph2018
An Improved Ehrenfest Approach to Model Correlated Electron-Nuclear Dynamics
Roman Baskov, Alexander White, Dmitry Mozyrsky
Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and phot…