A note on the virtual crystal approach to alloy optimization

DOI10.1016/J.JCP.2009.03.020zbMath1165.82300OpenAlexW1993211773MaRDI QIDQ1028240

Peter A. Graf, Wesley B. Jones, Kwiseon Kim

Publication date: 30 June 2009

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2009.03.020

zbMATH Keywords

simulation optimizationelectronic structure optimizationvirtual crystal approximation

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20)

Cites Work

• Material interpolation schemes in topology optimization
• A genetic algorithm based inverse band structure method for semiconductor alloys
• Forces in Molecules
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