Materials by design and the exciting role of quantum computation/simulation

DOI10.1016/S0377-0427(02)00519-8MaRDI QIDQ1860460zbMATH OpenFDO

Authors A. J. Freeman

Publication date 23 February 2003

Published in Journal of Computational and Applied Mathematics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/S0377-0427(02)00519-8

zbMATH Keywords

computational materials sciencequantum materials design

Mathematics Subject Classification ID

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

Recommendations

• New advances in chemistry and materials science with CPMD and parallel computing
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Cites work

• Damped Electron Waves in Crystals
• Parallelization of the FLAPW method
• The Boltzmann Equation in the Theory of Electrical Conduction in Metals

Cited in

(4)

• Learning bounds for quantum circuits in the agnostic setting
• qvasp: a flexible toolkit for VASP users in materials simulations
• Multi-scale constitutive model and computational framework for the design of ultra-high strength, high toughness steels
• A micromorphic model for the multiple scale failure of heterogeneous materials

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