Spectral quadrature method for accurate O(N) electronic structure calculations of metals and insulators
From MaRDI portal
Publication:2374018
Recommendations
- Efficient first-principles calculations of the electronic structure of periodic systems
- A massively-parallel electronic-structure calculations based on real-space density functional theory
- A spectral scheme for Kohn-Sham density functional theory of clusters
- Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: Design, analysis, and scalability test of parallel algorithms
- Higher-order finite-difference formulation of periodic orbital-free density functional theory
Cites work
- Augmented Lagrangian formulation of orbital-free density functional theory
- Coarse-graining Kohn-Sham density functional theory
- Decay properties of spectral projectors with applications to electronic structure
- Electronic Structure
- Elliptic preconditioner for accelerating the self-consistent field iteration in Kohn-Sham density functional theory
- Existence of minimizers for Kohn-Sham models in quantum chemistry
- Handbook of Numerical Analysis IX. Numerical methods for fluids (Part 3)
- scientific article; zbMATH DE number 771803 (Why is no real title available?)
- scientific article; zbMATH DE number 5180707 (Why is no real title available?)
- Is Gauss Quadrature Better than Clenshaw–Curtis?
- Iterative Procedures for Nonlinear Integral Equations
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
- Solution of Sparse Indefinite Systems of Linear Equations
- Two classes of multisecant methods for nonlinear acceleration
Cited in
(15)- A semi-analytical solution of the mean spherical approximation: application to calculation of structure factors of liquid metals in the square-well model
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters
- A sublinear-scaling approach to density-functional-theory analysis of crystal defects
- Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
- Spectral quadrature for the first principles study of crystal defects: application to magnesium
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
- Adaptively compressed polarizability operator for accelerating large scale ab initio phonon calculations
- A scalable and accurate algorithm for the computation of Hartree-Fock exchange
- SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature
- Massively parallel sparse matrix function calculations with NTPoly
- On the identification and finite element treatment of macroscopic stress in Kohn-Sham density functional theory
- Efficient first-principles calculations of the electronic structure of periodic systems
- Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
- A spectral scheme for Kohn-Sham density functional theory of clusters
This page was built for publication: Spectral quadrature method for accurate \(\mathcal{O}(N)\) electronic structure calculations of metals and insulators
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2374018)
