A novel tetrahedral spectral element method for Kohn-Sham model
From MaRDI portal
Publication:2112544
DOI10.1016/j.jcp.2022.111831OpenAlexW4311770465MaRDI QIDQ2112544
Publication date: 11 January 2023
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.jcp.2022.111831
Kohn-Sham equation\(p\)-multigrid methodimaginary time propagationself-consistent field iterationtetrahedral spectral element method
Numerical linear algebra (65Fxx) Numerical methods for partial differential equations, boundary value problems (65Nxx) Elliptic equations and elliptic systems (35Jxx)
Related Items
Uses Software
Cites Work
- Unnamed Item
- Unnamed Item
- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- On the simulation of indistinguishable fermions in the many-body Wigner formalism
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
- An \(h\)-adaptive finite element solver for the calculations of the electronic structures
- The many-body Wigner Monte Carlo method for time-dependent ab-initio quantum simulations
- A spectral scheme for Kohn-Sham density functional theory of clusters
- Higher-order finite-difference formulation of periodic orbital-free density functional theory
- On a full Monte Carlo approach to quantum mechanics
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters
- An asymptotics-based adaptive finite element method for Kohn-Sham equation
- Sparse spectral-Galerkin method on an arbitrary tetrahedron using generalized Koornwinder polynomials
- The Wigner function of ground state and one-dimensional numerics
- Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- Optimal spectral-Galerkin methods using generalized Jacobi polynomials
- On multi-mesh \(H\)-adaptive methods
- DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
- Gradient Type Optimization Methods For Electronic Structure Calculations
- Spectral Methods
- Finite Volume Discretizations for Eigenvalue Problems with Applications to Electronic Structure Calculations
- A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
- Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
- Multi-Level Adaptive Solutions to Boundary-Value Problems
- A Multigrid Tutorial, Second Edition
- A Conjugate Gradient Method for Electronic Structure Calculations
- An adaptive FEM with ITP approach for steady Schrödinger equation
- Regularity and hp discontinuous Galerkin finite element approximation of linear elliptic eigenvalue problems with singular potentials
- A Mortar Spectral Element Method for Full-Potential Electronic Structure Calculations
- Numerical methods for Kohn–Sham density functional theory
- An efficient spectral‐Galerkin method based on a dimension reduction scheme for eigenvalue problems of Schrödinger equations
- The Mathematical Theory of Finite Element Methods
- DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
- SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature