Stochastic algorithms for self-consistent calculations of electronic structures

DOI10.1090/mcom/3826OpenAlexW4317938450MaRDI QIDQ5886872

Unnamed Author, Xiantao Li

Publication date: 11 April 2023

Published in: Mathematics of Computation (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2107.01454

Mathematics Subject Classification ID

Numerical analysis or methods applied to Markov chains (65C40) Stable stochastic processes (60G52)

Uses Software

• OCTOPUS

Cites Work

• Unnamed Item
• Unnamed Item
• Unnamed Item
• Unnamed Item
• A probability path
• Self-consistent-field calculations using Chebyshev-filtered subspace iteration
• Applied stochastic processes.
• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• An estimator for the diagonal of a matrix
• A sub-linear scaling algorithm for computing the electronic structure of materials
• A constrained optimization algorithm for total energy minimization in electronic structure calculations
• Stochastic stability and control
• Approximating Spectral Densities of Large Matrices
• Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
• Gradient Type Optimization Methods For Electronic Structure Calculations
• Two classes of multisecant methods for nonlinear acceleration
• Randomized algorithms for estimating the trace of an implicit symmetric positive semi-definite matrix
• Error Estimates for Polynomial Krylov Approximations to Matrix Functions
• Analysis of Some Krylov Subspace Approximations to the Matrix Exponential Operator
• Probability with Martingales
• Markov Chains
• On the convergence of SCF algorithms for the Hartree-Fock equations
• Fast Computation of Spectral Densities for Generalized Eigenvalue Problems
• Optimization Methods for Large-Scale Machine Learning
• Electronic structure of smoothly deformed crystals: Cauchy-born rule for the nonlinear tight-binding model
• Random Batch Algorithms for Quantum Monte Carlo Simulations
• Convergence Analysis for Anderson Acceleration
• Local Improvement Results for Anderson Acceleration with Inaccurate Function Evaluations
• A Restarted Krylov Subspace Method for the Evaluation of Matrix Functions
• On the Stochastic Approximation Method of Robbins and Monro
• A Stochastic Approximation Method
• On a Stochastic Approximation Method
• Convergence Analysis of Direct Minimization and Self-Consistent Iterations
• Randomized numerical linear algebra: Foundations and algorithms

This page was built for publication: Stochastic algorithms for self-consistent calculations of electronic structures