Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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- 15 April 2005
- journal article
- Published by Elsevier BV in Computer Physics Communications
- Vol. 167 (2), 103-128
- https://doi.org/10.1016/j.cpc.2004.12.014
Abstract
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This publication has 64 references indexed in Scilit:
- Parallel Density Functional Theory Energies using the Fourier Transform Coulomb MethodThe Journal of Physical Chemistry A, 2004
- New developments in the Fourier transform Coulomb method: Efficient and accurate localization of the filtered core functions and implementation of the Coulomb energy forcesThe Journal of Chemical Physics, 2003
- Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb methodJournal of Molecular Structure: THEOCHEM, 2003
- The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basisThe Journal of Chemical Physics, 2002
- Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theoryThe Journal of Chemical Physics, 2002
- Linear scaling electronic structure methodsReviews of Modern Physics, 1999
- A hybrid Gaussian and plane wave density functional schemeMolecular Physics, 1997
- Coulombic potential energy integrals and approximationsThe Journal of Chemical Physics, 1973
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964