Direct minimization for ensemble electronic structure calculations
From MaRDI portal
Publication:2398481
Abstract: We consider a direct optimization approach for ensemble density functional theory electronic structure calculations. The update operator for the electronic orbitals takes the structure of the Stiefel manifold into account and we present an optimization scheme for the occupation numbers that ensures that the constraints remain satisfied. We also compare sequential and simultaneous quasi-Newton and nonlinear conjugate gradient optimization procedures, and demonstrate that simultaneous optimization of the electronic orbitals and occupation numbers improve performance compared to the sequential approach.
Recommendations
- Gradient type optimization methods for electronic structure calculations
- Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
- A constrained optimization algorithm for total energy minimization in electronic structure calculations
- Convergence analysis of direct minimization and self-consistent iterations
- A proximal gradient method for ensemble density functional theory
Cites work
- Ab initio molecular simulations with numeric atom-centered orbitals
- Computation of Large Invariant Subspaces Using Polynomial Filtered Lanczos Iterations with Applications in Density Functional Theory
- Direct minimization for ensemble electronic structure calculations
- scientific article; zbMATH DE number 3213581 (Why is no real title available?)
- scientific article; zbMATH DE number 5060482 (Why is no real title available?)
- Numerical methods for electronic structure calculations of materials
- The Geometry of Algorithms with Orthogonality Constraints
- Two classes of multisecant methods for nonlinear acceleration
Cited in
(7)- Direct minimization for ensemble electronic structure calculations
- Gradient type optimization methods for electronic structure calculations
- Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
- A proximal gradient method for ensemble density functional theory
- Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems
- Mathematical Analysis and Numerical Approximations of Density Functional Theory Models for Metallic Systems
- Direct minimization on the complex Stiefel manifold in Kohn-Sham density functional theory for finite and extended systems
This page was built for publication: Direct minimization for ensemble electronic structure calculations
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2398481)
