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2 articles related to "Plane Wave Basis"

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Articles

Original Research

Published on 18 Mar 2021

Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations

in Chemical Physics and Physical Chemistry

Eric J. Bylaska
Duo Song
Nicholas P. Bauman
Karol Kowalski
Daniel Claudino
Travis S. Humble

Frontiers in Chemistry

doi 10.3389/fchem.2021.603019

5,958 views
18 citations

Original Research

Published on 07 Oct 2021

Fast and Accurate Electric Field Gradient Calculations in Molecular Solids With Density Functional Theory

in Theoretical and Computational Chemistry

Joshua D. Hartman
Amanda Mathews
James K. Harper

Frontiers in Chemistry

doi 10.3389/fchem.2021.751711

5,219 views
16 citations