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cond-mat.str-el2022★ 1 cited
Fast exchange with Gaussian basis set using robust pseudospectral method
Sandeep Sharma, Alec F. White, Gregory Beylkin
In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm…
quant-ph2022★ 140 cited
Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers
Joshua J. Goings, Alec White, Joonho Lee +6
An accurate assessment of how quantum computers can be used for chemical simulation, especially their potential computational advantages, provides important context on how to deplo…