Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne

Journal Article · Mon Feb 15 00:00:00 EST 2010 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.81.022503· OSTI ID:21408219

Klopper, Wim; Bachorz, Rafal A; Tew, David P; Haettig, Christof ^[1]

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1. Center for Functional Nanostructures (CFN) and Institute of Physical Chemistry, Karlsruhe Institute of Technology, KIT Campus South, Kaiserstrasse 12, D-76131 Karlsruhe (Germany)

Recent advances in coupled-cluster methods for the treatment of electron correlation in atoms (and molecules) have now made possible the computation of the ionization potentials and electron affinities of the atoms H through Ne with a mean absolute deviation of 0.35 meV with respect to experimental data. In this article, coupled-cluster wave functions are parametrized using orbital and Slater-type geminal basis functions. Many-body electron interactions are accounted for through connected quintuple excitations, and relativistic effects (spin-orbit as well as scalar) and diagonal Born-Oppenheimer corrections are included.

• OSTI ID: 21408219
• Journal Information: Physical Review. A, Vol. 81, Issue 2; Other Information: DOI: 10.1103/PhysRevA.81.022503; (c) 2010 The American Physical Society; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
AFFINITY
ATOMS
BORN-OPPENHEIMER APPROXIMATION
ELECTRON CORRELATION
ELECTRONS
EXCITATION
IONIZATION POTENTIAL
MANY-BODY PROBLEM
MEV RANGE
RELATIVISTIC RANGE
WAVE FUNCTIONS
APPROXIMATIONS
CALCULATION METHODS
CORRELATIONS
ELEMENTARY PARTICLES
ENERGY RANGE
ENERGY-LEVEL TRANSITIONS
FERMIONS
FUNCTIONS
LEPTONS