Introduction to first-principle simulation of molecular systems

DOI10.1007/978-3-319-49631-3_2zbMATH Open1388.82002OpenAlexW2744379921MaRDI QIDQ4637192FDOQ4637192

Authors: É. Cancès 

Publication date: 18 April 2018

Published in: Computational Mathematics, Numerical Analysis and Applications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/978-3-319-49631-3_2

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Mathematics Subject Classification ID

Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) PDEs in connection with quantum mechanics (35Q40) NLS equations (nonlinear Schrödinger equations) (35Q55) Optimality conditions for problems involving partial differential equations (49K20) Many-body theory; quantum Hall effect (81V70) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21) Existence of solutions for minimax problems (49J35)

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Cited In (7)

• Machine learning meets quantum physics
• First principles simulation of surfaces and interfaces
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• Variational methods in molecular modeling
• Handbook of Numerical Analysis X. Special volume: Computational chemistry.
• Multi-scale Molecular Modeling of Chemical Reactivity

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