Discontinuous Galerkin method with Voronoi partitioning for quantum simulation of chemistry

DOI10.1007/S40687-022-00365-9MaRDI QIDQ2105825zbMATH OpenOpenAlexFDO

Authors Fabian M. Faulstich, Xiaojie Wu, Lin Lin

Publication date 8 December 2022

Published in Research in the Mathematical Sciences (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2011.00367

zbMATH Keywords

discontinuous Galerkin methodsquantum computingelectronic structurequantum chemistryVoronoi decomposition

Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX) Quantum theory (81-XX)

Recommendations

• A discontinuous Galerkin scheme for full-potential electronic structure calculations
• A divide-and-conquer implementation of the discrete variational DFT method for large molecular and solid systems
• Quantum hydrodynamics with trajectories: the nonlinear conservation form mixed/discontinuous Galerkin method with applications in chemistry
• A variational splitting integrator for quantum molecular dynamics.
• A new improved economical finite difference method for problems in quantum chemistry
• An inverse iteration method using multigrid for quantum chemistry
• Full in phase finite difference algorithm for differential equations in quantum chemistry
• Meshless local Petrov-Galerkin (MLPG) methods in quantum mechanics
• Voronoi-cell finite difference method for accurate electronic structure calculation of polyatomic molecules on unstructured grids
• A multistep method with optimal phase and stability properties for problems in quantum chemistry

Cites work

• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
• An Interior Penalty Finite Element Method with Discontinuous Elements
• Quantum algorithm for systems of linear equations with exponentially improved dependence on precision
• Voronoi diagrams and Delaunay triangulations

Cited in

(1)

• Linear scaling discontinuous Galerkin density matrix minimization method with local orbital enriched finite element basis: 1-D lattice model system

Describes a project that uses

Uses Software

• DGDFT
• PySCF
• Python

This page was built for publication: Discontinuous Galerkin method with Voronoi partitioning for quantum simulation of chemistry

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2105825)