Handbook of Numerical Analysis X. Special volume: Computational chemistry.

zbMath1052.81001MaRDI QIDQ1404121

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Publication date: 20 August 2003

Published in: Handbook of Numerical Analysis (Search for Journal in Brave)

Mathematics Subject Classification ID

Chemistry (92E99) Collections of articles of miscellaneous specific interest (00B15) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Proceedings, conferences, collections, etc. pertaining to quantum theory (81-06) Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70) Molecular physics (81V55) General reference works (handbooks, dictionaries, bibliographies, etc.) pertaining to quantum theory (81-00)

Related Items (23)

A parallel orbital-updating based optimization method for electronic structure calculations ⋮ Tensor decomposition in electronic structure calculations on 3D Cartesian grids ⋮ A singularity-based eigenfunction decomposition for Kohn-Sham equations ⋮ Augmented Lagrangian formulation of orbital-free density functional theory ⋮ The hyperbolic cross space approximation of electronic wavefunctions ⋮ A fast algorithm for approximating the ground state energy on a quantum computer ⋮ Solving parametric complex fluids models in rheometric flows ⋮ Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves ⋮ Numerical analysis of finite dimensional approximations of Kohn-Sham models ⋮ A discontinuous Galerkin scheme for full-potential electronic structure calculations ⋮ Finite element approximations of nonlinear eigenvalue problems in quantum physics ⋮ Approximating a wavefunction as an unconstrained sum of Slater determinants ⋮ From single-scale to two-scales kinetic theory descriptions of rods suspensions ⋮ On finite difference schemes for degenerate stochastic parabolic partial differential equations ⋮ Circumventing Curse of Dimensionality in the Solution of Highly Multidimensional Models Encountered in Quantum Mechanics Using Meshfree Finite Sums Decomposition ⋮ Atomistic to Continuum limits for computational materials science ⋮ A spectral scheme for Kohn-Sham density functional theory of clusters ⋮ From atoms to crystals: a mathematical journey ⋮ Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry ⋮ Limitations on the control of Schrödinger equations ⋮ Eigenfunction behavior and adaptive finite element approximations of nonlinear eigenvalue problems in quantum physics ⋮ Sparse grid spaces for the numerical solution of the electronic Schrödinger equation ⋮ Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures

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