parsec.ices utexas.edu

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Quantum mechanics applied to materials. 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. Choice of boundary conditions periodic on all three directions, or confined.
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National Energy Research Scientific Computing Center

High-Impact Science at Scale on Cori. Data, Analytics and Services. Application Readiness Across DOE Labs. Spectrum Scale User Group Meeting. A Reference Catalog for the Rumen Microbiome. Berkeley Lab and JGI researchers took .

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Internet Address
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PARSEC HOME

DESCRIPTION

Quantum mechanics applied to materials. 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. Choice of boundary conditions periodic on all three directions, or confined.

CONTENT

This web site states the following, "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." Our analyzers noticed that the web page said " It uses norm-conserving pseudopotentials Troullier-Martins and other varieties." The Website also said " It is designed for ab initio quantum-mechanical calculations of the electronic structure of matter, within density-functional theory. Choice of boundary conditions periodic on all three directions, or confined."

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