Error bars and quadratically convergent methods for the numerical simulation of the Hartree-Fock equations
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PDEs in connection with quantum mechanics (35Q40) Error analysis and interval analysis (65G99) Computational methods for problems pertaining to quantum theory (81-08) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Perturbation theories for operators and differential equations in quantum theory (81Q15) Molecular physics (81V55)
Recommendations
- scientific article; zbMATH DE number 3848564
- Numerical methods for Hartree-Fock-like equations
- A reduced basis method applied to the restricted Hartree-Fock equations
- Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
- An error analysis of the multi-configuration time-dependent Hartree method of quantum dynamics
Cites work
- scientific article; zbMATH DE number 1442167 (Why is no real title available?)
- A‐posteriori error estimates for the finite element method
- A Posteriori Error Estimates for Nonlinear Problems. Finite Element Discretizations of Elliptic Equations
- A Posteriori Error Estimation for Hierarchic Models of Elliptic Boundary Value Problems on Thin Domains
- A general formulation for a posteriori bounds for output functionals of partial differential equations; application to the eigenvalue problem
- A hierarchical duality approach to bounds for the outputs of partial differential equations
- A posteriori finite element bounds for linear-functional outputs of elliptic partial differential equations
- Asymptotic a posteriori finite element bounds for the outputs of noncoercive problems: The Helmholtz and Burgers equations
- Consistency, stability, a priori and a posteriori errors for Petrov- Galerkin methods applied to nonlinear problems
- Local and pollution error estimation for finite element approximations of elliptic boundary value problems
- NUMERICAL ANALYSIS OF A POSTERIORI FINITE ELEMENT BOUNDS FOR LINEAR FUNCTIONAL OUTPUTS
- On the convergence of SCF algorithms for the Hartree-Fock equations
- Solutions of Hartree-Fock equations for Coulomb systems
Cited in
(17)- Numerical analysis of finite dimensional approximations of Kohn-Sham models
- Hamiltonian identification for quantum systems: well-posedness and numerical approaches
- Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory
- \({h-P}\) finite element approximation for full-potential electronic structure calculations
- Discretization error cancellation in electronic structure calculation: toward a quantitative study
- From atoms to crystals: a mathematical journey
- Numerical approximations of a nonlinear eigenvalue problem and applications to a density functional model
- On discrete ground states of rotating Bose-Einstein condensates
- Error estimates of some numerical atomic orbitals in molecular simulations
- On the convergence of SCF algorithms for the Hartree-Fock equations
- scientific article; zbMATH DE number 3848564 (Why is no real title available?)
- Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
- An overview of \textit{a posteriori} error estimation and post-processing methods for nonlinear eigenvalue problems
- Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
- Numerical methods for Hartree-Fock-like equations
- Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018
- The \(HD\) and \(H\bar D\) methods for accelerating the convergence of three-center nuclear attraction and four-center two-electron Coulomb integrals over \(B\) functions and their convergence properties
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