Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory

Journal of Chemical Theory and Computation
Xiao-Gen Xiong, Takeshi Yanai

Abstract

The Projector Augmented Wave (PAW) method developed by Blöchl is well recognized as an efficient, accurate pseudopotential approach in solid-state density functional theory (DFT) calculations with the plane-wave basis. Here we present an approach to incorporate the PAW method into the Gauss-type function (GTF) based DFT implementation, which is widely used for molecular quantum chemistry calculations. The nodal and high-exponent GTF components of valence molecular orbitals (MOs) are removed or pseudized by the ultrasoft PAW treatment, while there is elaborate transparency to construct an accurate and well-controlled pseudopotential from all-electron atomic description and to reconstruct an all-electron form of valence MOs from the pseudo MOs. The smoothness of the pseudo MOs should benefit the efficiency of GTF-based DFT calculations in terms of elimination of high-exponent primitive GTFs and reduction of grid points in the numerical quadrature. The processes of the PAW method are divided into basis-independent and -dependent parts. The former is carried out using the previously developed PAW libraries libpaw and atompaw. The present scheme is implemented by incorporating libpaw into the conventional GTF-based DFT solver. The d...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
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Sep 3, 2016·The Journal of Chemical Physics·George H BoothAndreas Grüneis
Nov 15, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Nicholas D M Hine

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Citations

Apr 24, 2018·Physical Chemistry Chemical Physics : PCCP·Zhixiao LiuPartha P Mukherjee
Apr 4, 2020·The Journal of Chemical Physics·Aldo H RomeroXavier Gonze
Aug 30, 2019·Journal of Chemical Theory and Computation·Péter R Nagy, Mihaly Kallay

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