# NUMERICAL SOLUTION OF KOHN-SHAM EQUATION FOR ATOM

## Related Articles

- Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom. Chattaraj, Pratim K.; Cedillo, Andrés; Parr, Robert G. // Journal of Chemical Physics;12/22/1995, Vol. 103 Issue 24, p10621
The Fukui function for a neutral atom is expressed as its LDA approximation plus a one-parameter gradient correction, and the resultant formula is numerically tested. Expressing hardness as a density functional involving this Fukui function, global hardness values are determined for several...

- Two-electron distribution functions and short-range electron correlations of atoms and molecules by first principles T-matrix calculations. Noguchi, Yoshifumi; Ishii, Soh; Ohno, Kaoru // Journal of Chemical Physics;9/21/2006, Vol. 125 Issue 11, p114108
The accurate first principles description of the correlations between electrons has been a topic of interest in molecular physics. We have reported in our previous paper [J. Chem. Phys. 123, 144112 (2005)] that the T matrix, which is the ladder diagrams up to the infinite order, can accurately...

- Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method. Kurashige, Yuki; Nakajima, Takahito; Sato, Takeshi; Hirao, Kimihiko // Journal of Chemical Physics;6/28/2010, Vol. 132 Issue 24, p244107
We propose an efficient method for evaluating the Coulomb force in the Gaussian and finite-element Coulomb (GFC) method, which is a linear-scaling approach for evaluating the Coulomb matrix and energy in large molecular systems. The efficient evaluation of the analytical gradient in the GFC is...

- Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study. Zalazar, María; Peruchena, Nélida // Journal of Molecular Modeling;Oct2011, Vol. 17 Issue 10, p2501
Density functional theory and atoms in molecules theory were used to study bond breakage and bond formation in the trans-2-butene protonation reaction in an acidic zeolitic cluster. The progress of this reaction along the intrinsic reaction coordinate, in terms of several topological properties...

- Jacobâ€™s ladder of density functional approximations for the exchange-correlation energy. Perdew, John P.; Schmidt, Karla // AIP Conference Proceedings;2001, Vol. 577 Issue 1, p1
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...

- Real-time propagation of the reduced one-electron density matrix in atom-centered Gaussian orbitals: Application to absorption spectra of silicon clusters. Jin Sun; Jian Song; Yi Zhao; Wan-Zhen Liang // Journal of Chemical Physics;12/21/2007, Vol. 127 Issue 23, p234107
We solve the time-dependent density functional theory equation by propagating the reduced one-electron density matrix in real-time domain. The efficiency of several standard solvers such as the short-iterative Krylov-subspace propagator, the low-order Magnus integration method with the matrix...

- Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory. Liu, Jie; Liang, Wan Zhen // Journal of Chemical Physics;1/28/2011, Vol. 134 Issue 4, p044114
Starting from the equation of motion in the density matrix formulation, we reformulate the analytical gradient of the excited-state energy at the time-dependent density functional theory level in the nonorthogonal Gaussian atom-centered orbital (AO) basis. Analogous to the analytical first...

- The Influence of Metastable Atoms and the Effect of the Nonlocal Character of the Electron Distribution on the Characteristics of the Positive Column in an Argon Discharge. Bogdanov, E.E.; Kudryavtsev, A.A.; Tsendin, L.D.; Arslanbekov, R.R.; Kolobov, V.I.; Kudryavtsev, V.V. // Technical Physics;Jun2004, Vol. 49 Issue 6, p698
Commercial CFDRC software (http://www.cfdrc.com/âˆ¼cfdplasma) is used to self-consistently simulate the plasma of the positive column (PC) of a dc discharge in argon. The software allows simulations in an arbitrary 3D geometry by using Poissonâ€™s equation for the electric potential and...

- A local projection method for the linear combination of atomic orbital implementation of density-functional theory. Yang, Weitao // Journal of Chemical Physics;1/15/1991, Vol. 94 Issue 2, p1208
A local projection method is proposed for obtaining the solution of the Kohnâ€“Sham equation within the density-functional theory of molecules. The method uses the conventional linear combination of atomic orbitals as the approximate orbitals. However, it does not require multicenter...