Treecode-accelerated Green iteration for Kohn-Sham density functional theory
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Publication:2124890
DOI10.1016/j.jcp.2020.110101OpenAlexW3009308166MaRDI QIDQ2124890
Nathan Vaughn, Robert Krasny, Vikram Gavini
Publication date: 11 April 2022
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/2003.01833
GPU acceleration\textit{a-priori} adaptive mesh refinementall-electron Kohn-Sham density functional theorybarycentric Lagrange treecodeGreen iterationreal-space integral equation
Numerical approximation and computational geometry (primarily algorithms) (65Dxx) Numerical methods for partial differential equations, boundary value problems (65Nxx) General topics in optics and electromagnetic theory (78Axx)
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- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
- Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation
- Grid-based electronic structure calculations: the tensor decomposition approach
- Solving the volume integral equations of electromagnetic scattering
- Self-consistent-field calculations using Chebyshev-filtered subspace iteration
- Volumetric fast multipole method for modeling Schrödinger's equation
- A Cartesian treecode for screened Coulomb interactions
- Rapid solution of integral equations of scattering theory in two dimensions
- A treecode based on barycentric Hermite interpolation for electrostatic particle interactions
- DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
- MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
- The Inverse Problem in the Quantum Theory of Scattering
- Singularity subtraction in the numerical solution of integral equations
- Efficient calculation of the free-space periodic Green's function
- Barycentric Lagrange Interpolation
- A Kernel-Independent Treecode Based on Barycentric Lagrange Interpolation
- Numerical Methods for Electronic Structure Calculations of Materials
- Numerical methods for Kohn–Sham density functional theory
- Adaptive Finite Element Approximations for Kohn--Sham Models
- Fast Multidimensional Convolution in Low-Rank Tensor Formats via Cross Approximation
- Is Gauss Quadrature Better than Clenshaw–Curtis?
- Convergence of Green Iterations for Schrödinger Equations
- Iterative Procedures for Nonlinear Integral Equations
- Lagrangian Interpolation at the Chebyshev Points xn, cos ( /n), = 0(1)n; some Unnoted Advantages
- A fast algorithm for particle simulations
- On tensor approximation of Green iterations for Kohn-Sham equations
