Unconstrained energy functionals for electronic structure calculations
convergencenumerical example[https://portal.mardi4nfdi.de/w/index.php?title=+Special%3ASearch&search=Schr%EF%BF%BD%EF%BF%BDdinger+equation&go=Go Schr��dinger equation]density functional theoryenergy functionalconjugate gradientselectronic structurequantum-mechanical systemdiamond crystal
PDEs in connection with quantum mechanics (35Q40) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Applications to the sciences (65Z05)
- A conjugate gradient method for electronic structure calculations
- A constrained optimization algorithm for total energy minimization in electronic structure calculations
- The conjugate gradient method for unconstrained minimization
- On the minimization of the energy of a free-electron gas with constrained density function
- Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals
- scientific article; zbMATH DE number 3407464 (Why is no real title available?)
- A Trace Minimization Algorithm for the Generalized Eigenvalue Problem
- A new look at the Lanczos algorithm for solving symmetric systems of linear equations
- Numerische Mathematik II. Eine Einführung - unter Berücksichtigung von Vorlesungen von F. L. Bauer.
- On conjugate gradient-like methods for eigen-like problems
- The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
- Numerical methods for Kohn–Sham density functional theory
- Electronic energy minimisation with ultrasoft pseudopotentials
- Assessment of NSF application benchmarks on SGI altix machines and Cray Opteron cluster
- Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems
- A Riemannian Newton algorithm for nonlinear eigenvalue problems
- Generalization of the Hylleraas functional for calculating BSSE-free intermolecular interactions: further considerations
- A constrained optimization algorithm for total energy minimization in electronic structure calculations
- A conjugate gradient method for electronic structure calculations
- A proximal gradient method for ensemble density functional theory
- Development of an exchange-correlation functional with uncertainty quantification capabilities for density functional theory
- Orbital minimization method with \(\ell^{1}\) regularization
- Preconditioning orbital minimization method for planewave discretization
- CONUNDrum: a program for orbital-free density functional theory calculations
- ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems
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