QM/MM Methods for Crystalline Defects. Part 2: Consistent Energy and Force-Mixing

DOI10.1137/15M1041250zbMath1369.82019arXiv1509.06627MaRDI QIDQ5737748

Christoph Ortner, Huajie Chen

Publication date: 30 May 2017

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1509.06627

zbMATH Keywords

convergence rates; energy-based; force-based; QM/MM coupling

Mathematics Subject Classification ID

65N12: Stability and convergence of numerical methods for boundary value problems involving PDEs

82-02: Research exposition (monographs, survey articles) pertaining to statistical mechanics

81V45: Atomic physics

65N25: Numerical methods for eigenvalue problems for boundary value problems involving PDEs

70C20: Statics

Related Items

Analysis of boundary conditions for crystal defect atomistic simulations, QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model

Uses Software

• DL-FIND
• ChemShell