# A method for ab initio nonlinear electron-density evolution

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The ground-state energy and density of a many-electron system are often calculated by Kohn-Sham density functional theory. We describe a ladder of approximations for the exchange-correlation energy as a functional of the electron density. At the lowest rung of this ladder, the contribution to...

- A method for systematic inclusion of electron correlation in density functionals. Harris, R. A.; Pratt, Lawrence R. // Journal of Chemical Physics;10/15/1985, Vol. 83 Issue 8, p4024
This paper outlines a program for the systematic treatment of correlation effects within density functional approaches to many-electron systems. This strategy is motivated by the observation that the ground state energy of an inhomogeneous electron gas is a functional of the many-body Hartree...

- Atoms-in-molecules from the Stockholder Partition of the Molecular Two-electron Distribution. Nalewajski, Roman; Broniatowska, Elżbieta // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Feb2007, Vol. 117 Issue 1, p7
The effective one-electron distributions of bonded atoms obtained from the â€œ stockholderâ€ partition of the molecular two-electron density are reported. These two-electron stockholder ( S) atoms are compared with their one-electron analogs represented by the corresponding Hirshfeld (...

- Relativistic effects on the Fukui function. Sablon, Nick; Mastalerz, Remigius; De Proft, Frank; Geerlings, Paul; Reiher, Markus // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Oct2010, Vol. 127 Issue 3, p195
The extent of relativistic effects on the Fukui function, which describes local reactivity trends within conceptual density functional theory (DFT), and frontier orbital densities has been analysed on the basis of three benchmark molecules containing the heavy elements: Au, Pb, and Bi. Various...

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Computer simulation methods using orbital level of description only for a selected part of the larger systems are prone to the artificial charge leak to the parts which are described without orbitals. The absence of orbitals in one of the subsystems makes it impossible to impose explicitly the...

- Hundâ€™s multiplicity rule: a unified interpretation. Liu, Shubin; Langenaeker, Wilfried // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Dec2003, Vol. 110 Issue 5, p338
Hundâ€™s multiplicity rule, stating that a higher spin state has a lower energy within the same electron configuration, is empirical but has shown to be valid for both atoms and molecules. Several theoretical interpretations for its validity, including explanations in terms of the lower...

- Current functional theory for multi-electron configuration. Bang, Jens N.; Bohr, Henrik Georg // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Mar2010, Vol. 125 Issue 3-6, p555
The density functional theory (DFT) formalism is reformulated into a framework of currents so as to give the energy a parameter dependent behaviour, e.g., time. This â€œcurrentâ€ method is aimed at describing the transition of electrons from one orbital to another and especially from...

- Two-photon absorption cross sections: An investigation of the accuracy of calculated absolute and relative values. Nielsen, Christian B.; Rettrup, Sten; Sauer, Stephan P. A. // Journal of Chemical Physics;3/21/2006, Vol. 124 Issue 11, p114108
We have studied the basis set and electron correlation effects on the ab initio calculations of two-photon absorption cross sections of water. Various series of correlation consistent basis sets up to triply augmented basis sets of valence pentuple Î¶ level as well as the popular 6-31G(d)...

- The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods. DeYonker, Nathan J.; Cundari, Thomas R.; Wilson, Angela K. // Journal of Chemical Physics;3/21/2006, Vol. 124 Issue 11, p114104
An alternative to the Gaussian-n (G1, G2, and G3) composite methods of computing molecular energies is proposed and is named the â€œcorrelation consistent composite approachâ€ (ccCA, ccCA-CBS-1, ccCA-CBS-2). This approach uses the correlation consistent polarized valence (cc-pVXZ) basis...