A constrained optimization algorithm for total energy minimization in electronic structure calculations
DOI10.1016/J.JCP.2006.01.030zbMATH Open1102.81340OpenAlexW2166742209MaRDI QIDQ2508902FDOQ2508902
Authors: Chao Yang, Juan C. Meza, Lin-Wang Wang 
Publication date: 20 October 2006
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.jcp.2006.01.030
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constrained optimizationnonlinear eigenvalue problemselectronic structure calculationtotal energy minimization
Variational principles of physics (49S05) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55) Many-body theory; quantum Hall effect (81V70)
Cites Work
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- Toward the optimal preconditioned eigensolver: Locally optimal block preconditioned conjugate gradient method
- On the limited memory BFGS method for large scale optimization
- The Geometry of Algorithms with Orthogonality Constraints
- A Jacobi–Davidson Iteration Method for Linear Eigenvalue Problems
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- The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
- The QR Transformation A Unitary Analogue to the LR Transformation--Part 1
- Unconstrained energy functionals for electronic structure calculations
Cited In (31)
- A New First-Order Algorithmic Framework for Optimization Problems with Orthogonality Constraints
- Stochastic consensus dynamics for nonconvex optimization on the Stiefel manifold: Mean-field limit and convergence
- Projected nonmonotone search methods for optimization with orthogonality constraints
- Numerical methods for Kohn–Sham density functional theory
- Minimizing the Kohn-Sham total energy for periodic systems
- Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals
- Accelerated block preconditioned gradient method for large scale wave functions calculations in density functional theory
- A Proximal Gradient Method for Ensemble Density Functional Theory
- Riemannian Newton methods for energy minimization problems of Kohn-Sham type
- On the computation of large-scale self-consistent-field iterations
- A framework of constraint preserving update schemes for optimization on Stiefel manifold
- Solving constrained optimization problems using a novel genetic algorithm
- Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
- Stochastic algorithms for self-consistent calculations of electronic structures
- A feasible method for optimization with orthogonality constraints
- Generalized left-localized Cayley parametrization for optimization with orthogonality constraints
- Fast solution of Schrödinger's equation using linear combinations of plane waves
- Optimization techniques in energy calculations involving the Hartree-Fock density matrix
- The reduced basis method in all-electron calculations with finite elements
- Energy-adaptive Riemannian optimization on the Stiefel manifold
- An alternate gradient method for optimization problems with orthogonality constraints
- A spectral scheme for Kohn-Sham density functional theory of clusters
- A class of smooth exact penalty function methods for optimization problems with orthogonality constraints
- Inexact restoration method for minimization problems arising in electronic structure calculations
- A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the KohnSham Density Functional Theory
- A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
- A Riemannian Newton Algorithm for Nonlinear Eigenvalue Problems
- KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set
- Gradient type optimization methods for electronic structure calculations
- A non-monotone linear search algorithm with mixed direction on Stiefel manifold
- Parallelizable Algorithms for Optimization Problems with Orthogonality Constraints
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