Computational chemistry from the perspective of numerical analysis
From MaRDI portal
Publication:3430649
DOI10.1017/S096249290400025XzbMath1119.65390MaRDI QIDQ3430649
Publication date: 23 March 2007
Published in: Acta Numerica (Search for Journal in Brave)
Nonlinear parabolic equations (35K55) Finite element, Rayleigh-Ritz and Galerkin methods for initial value and initial-boundary value problems involving PDEs (65M60) Chemically reacting flows (80A32) Finite element, Galerkin and related methods applied to problems in thermodynamics and heat transfer (80M10)
Related Items
Energy-adaptive Riemannian optimization on the Stiefel manifold, Computing quantum dynamics in the semiclassical regime, Robust Rayleigh Quotient Minimization and Nonlinear Eigenvalue Problems, Sparse grids, adaptivity, and symmetry, On the computation of large-scale self-consistent-field iterations, The hyperbolic cross space approximation of electronic wavefunctions, Multilevel domain decomposition for electronic structure calculations, Inexact restoration method for minimization problems arising in electronic structure calculations, Localization of matrix factorizations, Low-rank quadrature-based tensor approximation of the Galerkin projected Newton/Yukawa kernels, Localization in Matrix Computations: Theory and Applications, Secant Acceleration of Sequential Residual Methods for Solving Large-Scale Nonlinear Systems of Equations, Fast and accurate 3D tensor calculation of the Fock operator in a general basis, Nonlinear Eigenvector Methods for Convex Minimization over the Numerical Range, The preconditioned inverse iteration for hierarchical matrices, Gradient Flow Based Kohn--Sham Density Functional Theory Model, An Adaptive Multiscale Approach for Electronic Structure Methods, Electronic Density of States for Incommensurate Layers, Canonical quantum observables for molecular systems approximated by ab initio molecular dynamics, Sparse grids for the Schrödinger equation, Atomistic to Continuum limits for computational materials science, Inexact Restoration approach for minimization with inexact evaluation of the objective function, A Conjecture about Molecular Dynamics, Parallel solution in time of ODEs: Some achievements and perspectives, From atoms to crystals: a mathematical journey, Structured Quasi-Newton Methods for Optimization with Orthogonality Constraints, On the Analysis of the Discretized Kohn--Sham Density Functional Theory, A Proximal Gradient Method for Ensemble Density Functional Theory, A Riemannian Newton Algorithm for Nonlinear Eigenvalue Problems
