Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies

DOI10.1016/j.cpc.2020.107635zbMath1530.81150arXiv2007.06916MaRDI QIDQ6045168

Yun Liu, Kedar Hippalgaonkar, Tze Chien Sum, Chee Kwan Gan

Publication date: 26 May 2023

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

Full work available at URL: https://arxiv.org/abs/2007.06916

zbMATH Keywords

symmetriesgroup theoryphononslattice dynamics

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Applications of Lie groups to the sciences; explicit representations (22E70) Roundoff error (65G50) General methods in interval analysis (65G40) Quantum optics (81V80) Forced motions in linear vibration theory (70J35) Atomic physics (81V45) Special bases (entangled, mutual unbiased, etc.) (81P55) Quantum channels, fidelity (81P47)

Cites Work

• Forces in Molecules
• Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations
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