Ab initio molecular simulations with numeric atom-centered orbitals

DOI10.1016/j.cpc.2009.06.022zbMath1197.81005OpenAlexW2148424525WikidataQ61313924 ScholiaQ61313924MaRDI QIDQ711800

Paula Havu, Ville Havu, Felix Hanke, Ralf Gehrke, Xinguo Ren, Karsten Reuter, Matthias Scheffler, Volker Blum

Publication date: 28 October 2010

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2009.06.022

zbMATH Keywords

density-functional theoryatom-centered basis functionsHartree-Fock\(GW\) self-energy\(O(N)\) DFTab initio molecular simulationsMP2

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Software, source code, etc. for problems pertaining to quantum theory (81-04)

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Uses Software

• LAPACK
• ScaLAPACK
• WIEN2k
• FHI-aims

Cites Work

• Rapid iterative method for electronic-structure eigenproblems using localised basis functions
• Self-consistent-field calculations using Chebyshev-filtered subspace iteration
• Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions
• Numerical integration for polyatomic systems
• The augmented spherical wave method. A comprehensive treatment
• LAPACK Users' Guide
• ScaLAPACK Users' Guide
• A new method for diagonalising large matrices
• Optimal Numerical Integration on a Sphere
• Forces in Molecules
• On the Dirac Theory of Spin 1/2 Particles and Its Non-Relativistic Limit
• The molecular orbital theory of chemical valency VIII. A method of calculating ionization potentials
• New Developments in Molecular Orbital Theory
• Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations
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