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Kohn–Sham Density in a Slater Orbital Basis Set

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2];  [3]
  1. SandboxAQ, Palo Alto, CA (United States); University of Michigan, Ann Arbor, MI (United States); University of Michigan
  2. University of Michigan, Ann Arbor, MI (United States); Southern University of Science and Technology, Guangdong (China)
  3. University of Michigan, Ann Arbor, MI (United States)
+ Show Author Affiliations
Finite, atom-centered Slater basis sets are used to determine approximate Kohn–Sham molecular orbitals. This is achieved by minimizing the kinetic energy plus the sum-squared difference between the Kohn–Sham density and the full configuration interaction density. As a result of the finite basis, a weight factor is introduced to balance the two minimization components. Results herein show that this can be done systematically, without sensitive dependence on the choice of scaling factor. In addition, the algorithm is applied to the LiH diatomic for fractional electron counts, where stretching the bond introduces significant reorganization of the electron density. As a result, the analysis will show the correct KS orbital structure and reveal the effects of correlation and electron locality on the KS solutions.
Research Organization:
University of Michigan, Ann Arbor, MI (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0022241
OSTI ID:
2409383
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 16 Vol. 128; ISSN 1089-5639
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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