software . 2021

Pseudopotential Algorithm for Real-Space Electronic Structure Calculations

Alemany, M. M. G.; Biller, Ariel J.; Burdick, Russ; Chelikowsky, James R.; Jain, Manish; Kim, Hanchul; Kronik, Leeor; Kwak, Hyunwook; Lena, Charles M.; Liao, Timothy; ...
Open Source Fortran
  • Published: 27 Jun 2021
  • Publisher: DOE CODE
Abstract
PARSEC is a computer code that solves the Kohn-Sham equations by expressing electron wave-functions directly in real space, without the use of explicit basis sets. It uses norm-conserving pseudopotentials (Troullier-Martins and other varieties). It is designed for ab initio quantum-mechanical calculations of the electronic structure of matter, within density-functional theory. PARSEC is optimized for massively parallel computing environment, but it is also compatible with serial machines. A finite-difference approach is used for the calculation of spatial derivatives. Owing to the sparsity of the Hamiltonian matrix, the Kohn-Sham equations are solved by direct d...
Subjects
arXiv: Physics::Atomic and Molecular Clusters
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