Molecular simulation and related topics: some open mathematical problems
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Publication:3525163
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
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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