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

DOI10.1016/J.CPC.2021.108043zbMATH Open1523.81211OpenAlexW3171305723WikidataQ114192771 ScholiaQ114192771MaRDI QIDQ6098545FDOQ6098545

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

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zbMATH Keywords

stressfirst-principlesnumerical atomic orbitals

Mathematics Subject Classification ID

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

Cites Work

• Title not available (Why is that?)
• All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals
• Electronic Structure
• Ab initio molecular simulations with numeric atom-centered orbitals
• Optimization algorithm for the generation of ONCV pseudopotentials
• Numerical Fourier and Bessel transforms in logarithmic variables
• A quantum mechanical investigation of the cohesive forces of metallic copper

Cited In (1)

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

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