English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Ab initio molecular simulations with numeric atom-centered orbitals

Blum, V., Gehrke, R., Hanke, F., Havu, P., Havu, V., Ren, X., et al. (2009). Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications, 180, 2175-2196. Retrieved from http://www.fhi-berlin.mpg.de/th/th.html.

Item is

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Blum, Volker1, Author              
Gehrke, Ralf1, Author              
Hanke, Felix1, Author              
Havu, Paula1, Author              
Havu, Ville1, Author              
Ren, Xingou1, Author              
Reuter, Karsten1, Author              
Scheffler, Matthias1, Author              
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

Content

show
hide
Free keywords: -
 Abstract: We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular and materials properties from quantum-mechanical first principles. The full algorithmic framework described here is embodied in the Fritz Haber Institute "ab initio molecular simulations" (FHI-aims) computer program package. Its comprehensive description should be relevant to any other first-principles implementation based on NAOs. The focus here is on density-functional theory (DFT) in the local and semilocal (generalized gradient) approximations, but an extension to hybrid functionals, Hartree–Fock theory, and MP2/GW electron self-energies for total energies and excited states is possible within the same underlying algorithms. An all-electron/full-potential treatment that is both computationally efficient and accurate is achieved for periodic and cluster geometries on equal footing, including relaxation and ab initio molecular dynamics. We demonstrate the construction of transferable, hierarchical basis sets, allowing the calculation to range from qualitative tight-binding like accuracy to meV-level total energy convergence with the basis set. Since all basis functions are strictly localized, the otherwise computationally dominant grid-based operations scale as O(N) with system size N. Together with a scalar-relativistic treatment, the basis sets provide access to all elements from light to heavy. Both low-communication parallelization of all real-space grid based algorithms and a ScaLapack-based, customized handling of the linear algebra for all matrix operations are possible, guaranteeing efficient scaling (CPU time and memory) up to massively parallel computer systems with thousands of CPUs.

Details

show
hide
Language(s): eng - English
 Dates: 2009-06-24
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Computer Physics Communications
  Alternative Title : Comp. Phys. Comm.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 180 Sequence Number: - Start / End Page: 2175 - 2196 Identifier: -