Molecular simulation and related topics: some open mathematical problems

DOI10.1088/0951-7715/21/9/T03zbMath1158.35100OpenAlexW2002372599MaRDI QIDQ3525163

Pierre-Louis Lions, Eric Cancès, Claude Le Bris

Publication date: 11 September 2008

Published in: Nonlinearity (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1088/0951-7715/21/9/t03

zbMATH Keywords

molecular mechanicscomputational chemistrythermodynamic limitscrystal problems

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Molecular physics (81V55) Chemistry (general) in thermodynamics and heat transfer (80A50) PDEs in connection with classical thermodynamics and heat transfer (35Q79) PDEs in connection with statistical mechanics (35Q82)

Related Items (8)

Augmented Lagrangian formulation of orbital-free density functional theory ⋮ Canonical mean-field molecular dynamics derived from quantum mechanics ⋮ Inexact restoration method for minimization problems arising in electronic structure calculations ⋮ An Adaptive Multiscale Approach for Electronic Structure Methods ⋮ A feasible method for optimization with orthogonality constraints ⋮ Higher-order finite-difference formulation of periodic orbital-free density functional theory ⋮ Long-time behaviour of time-dependent density functional theory ⋮ A sublinear-scaling approach to density-functional-theory analysis of crystal defects

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