Accurate stress calculations based on numerical atomic orbital bases: implementation and benchmarks

DOI10.1016/J.CPC.2021.108043MaRDI QIDQ6098545zbMATH OpenOpenAlexWikidataFDO

Authors Daye Zheng, Xinguo Ren, Lixin He

Publication date 14 June 2023

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2021.108043

zbMATH Keywords

first-principlesnumerical atomic orbitalsstress

Mathematics Subject Classification ID

Finite difference methods for initial value and initial-boundary value problems involving PDEs (65M06) Packaged methods for numerical algorithms (65Y15) Orbital mechanics (70M20) Stress (74A10) Finite difference methods applied to problems in solid mechanics (74S20) Special bases (entangled, mutual unbiased, etc.) (81P55) Atomic physics (81V45)

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Cites work

• A quantum mechanical investigation of the cohesive forces of metallic copper
• Ab initio molecular simulations with numeric atom-centered orbitals
• All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals
• Electronic Structure
• scientific article; zbMATH DE number 3084323 (Why is no real title available?)
• Numerical Fourier and Bessel transforms in logarithmic variables
• Optimization algorithm for the generation of ONCV pseudopotentials

Cited in

(1)

• All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

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