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pro vyhledávání: '"Whitten, Jerry"'
Autor:
Whitten, Jerry L.
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The methods do not
Externí odkaz:
http://arxiv.org/abs/2205.06050
Autor:
Whitten, Jerry L.
Publikováno v:
J. Chem. Phys. 153, 244103 (2020)
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is expanded in te
Externí odkaz:
http://arxiv.org/abs/2009.13354
Autor:
Whitten, Jerry L.
Publikováno v:
Phys. Chem. Chem. Phys., 2019, 21, 21541
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single- and multi-d
Externí odkaz:
http://arxiv.org/abs/1909.05935
Autor:
Whitten, Jerry L.
Publikováno v:
J. Chem. Phys. 150, 034107 (2019)
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single- and multi-
Externí odkaz:
http://arxiv.org/abs/1812.11820
Autor:
Whitten, Jerry L.
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical correlation effe
Externí odkaz:
http://arxiv.org/abs/1808.10819
Autor:
Nazari, Fariba, Whitten, Jerry L.
Publikováno v:
Journal of Chemical Physics 146, 194109 (2017)
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single- and multi-
Externí odkaz:
http://arxiv.org/abs/1702.06852
Autor:
Whitten, Jerry L.
Publikováno v:
J. Chem. Phys. 146, 064113 (2017)
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of molecular orb
Externí odkaz:
http://arxiv.org/abs/1610.04921
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Autor:
Papas, Brian N., Whitten, Jerry L.
Publikováno v:
In Surface Science September 2016 651:22-27
