Diagonalization-free initial guess to SCF calculations for large molecules

Zsolt Szekeres, Paul G. Mezey, P. Surján

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

A new type of initial guess to iterative procedures of Hartree-Fock and density functional theory is suggested based on the adjustable density matrix assembler (ADMA) method [P.G. Mezey, J. Math. Chem. 18 (1995) 141]. The ADMA method approximates the density matrix based on a subdivision of molecules into fragments. This type of initial guess can be used in both the traditional SCF procedure and in density matrix iteration schemes such as suggested earlier [D. Köhalmi, Á. Szabados, P.R. Surján, Phys. Rev. Lett. 95 (2005) 013002]. The ADMA guess is especially important in the latter case, in which no matrix diagonalization is involved during the SCF cycle.

Original languageEnglish
Pages (from-to)420-424
Number of pages5
JournalChemical Physics Letters
Volume424
Issue number4-6
DOIs
Publication statusPublished - Jun 24 2006

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self consistent fields
Molecules
molecules
subdivisions
iteration
Density functional theory
fragments
density functional theory
cycles

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

Diagonalization-free initial guess to SCF calculations for large molecules. / Szekeres, Zsolt; Mezey, Paul G.; Surján, P.

In: Chemical Physics Letters, Vol. 424, No. 4-6, 24.06.2006, p. 420-424.

Research output: Contribution to journalArticle

Szekeres, Zsolt ; Mezey, Paul G. ; Surján, P. / Diagonalization-free initial guess to SCF calculations for large molecules. In: Chemical Physics Letters. 2006 ; Vol. 424, No. 4-6. pp. 420-424.
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