TITLE

Some reasons not to use spin projected density functional theory

AUTHOR(S)
Wittbrodt, Joanne M.; Schlegel, H. Bernhard
PUB. DATE
October 1996
SOURCE
Journal of Chemical Physics;10/15/1996, Vol. 105 Issue 15, p6574
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Spin unrestricted calculations using density functional theory can yield wave functions with spin contamination. In conventional post Hartree–Fock calculations (such as Mo\ller–Plesset perturbation theory), spin projection can ameliorate some of the problems caused by spin contamination. However, spin projection can seriously degrade the quality of potential energy surfaces calculated by density functional methods, just as spin projection can yield poor results for Hartree–Fock potential energy surfaces. © 1996 American Institute of Physics.
ACCESSION #
7649516

 

Related Articles

  • The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals. Shao, Yihan; Head-Gordon, Martin; Krylov, Anna I. // Journal of Chemical Physics;3/15/2003, Vol. 118 Issue 11, p4807 

    An extension of density functional theory to situations with significant nondynamical correlation is presented. The method is based on the spin-flip (SF) approach which is capable of describing multireference wave functions within a single reference formalism as spin-flipping, e.g.,...

  • Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy. Maynau, Daniel; Evangelisti, Stefano; Guihe´ry, Nathalie; Calzado, Carmen J.; Malrieu, Jean-Paul // Journal of Chemical Physics;6/15/2002, Vol. 116 Issue 23, p10060 

    We present a method that uses the one-particle density matrix to generate directly localized orbitals dedicated to multireference wave functions. On one hand, it is shown that the definition of local orbitals making possible physically justified truncations of the CAS (complete active space) is...

  • Time-dependent density functional calculations of molecular photoionization cross sections: N[sub 2] and PH[sub 3]. Stener, M.; Decleva, P. // Journal of Chemical Physics;6/22/2000, Vol. 112 Issue 24 

    A method based on the time-dependent density functional theory (TD-DFT) is proposed to calculate the photoionization cross section employing the explicit continuum wave-function, within a One Center Expansion and B-Splines radial basis set. The LB94 exchange-correlation potential with correct...

  • Deformations of density functions in molecular quantum chemistry. Bokanowski, O.; Grebert, B. // Journal of Mathematical Physics;Apr96, Vol. 37 Issue 4, p1553 

    Studies the use of local scaling transformation to molecules in order to deform density functions. Connection with the Jacobian problem; Control of the density information contained in a wave function; Regularity and behavior assumptions in the wave function; Mathematical background for...

  • The importance of correlation effects on the bonding of atomic oxygen on Pt(111). Illas, Francesc; Rubio, Jaime; Ricart, Josep Manel; Pacchioni, Gianfranco // Journal of Chemical Physics;10/22/1996, Vol. 105 Issue 16, p7192 

    The adsorption properties and the bonding nature of atomic oxygen adsorbed on the three-hollow sites of Pt9 and Pt25 cluster models of the Pt(111) surface have been studied by means of ab initio wave functions. Correlation effects have been introduced by various methods: single and...

  • Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional. Grabowski, Ireneusz; Hirata, So; Ivanov, Stanislav; Bartlett, Rodney J. // Journal of Chemical Physics;3/15/2002, Vol. 116 Issue 11, p4415 

    Using the optimized effective potential (OEP) method in conjunction with an orbital-dependent correlation functional developed on the basis of second-order many-body perturbation theory [MBPT(2)], we perform ab initio correlated density functional calculations. Unlike other density functional...

  • Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies. Ganesh, V.; Dongare, Rameshwar K.; Balanarayan, P.; Gadre, Shridhar R. // Journal of Chemical Physics;9/14/2006, Vol. 125 Issue 10, p104109 

    A linear-scaling scheme for estimating the electronic energy, gradients, and Hessian of a large molecule at ab initio level of theory based on fragment set cardinality is presented. With this proposition, a general, cardinality-guided molecular tailoring approach (CG-MTA) for ab initio geometry...

  • Analysis of electron interaction and atomic shell structure in terms of local potentials. Gritsenko, Oleg; van Leeuwen, Robert; Baerends, Evert Jan // Journal of Chemical Physics;11/15/1994, Vol. 101 Issue 10, p8955 

    The Kohn–Sham potential vs of an N-electron system and the potential veff of the Euler–Lagrange equation for the square root of the electron density are expressed as the sum of the external potential plus potentials related to the electronic structure, such as the potential of the...

  • Explanation of atomic displacement around lattice vacancies in diamond based on electron delocalization. Saani, M. Heidari; Hashemi, H.; Ranjbar, A.; Vesaghi, M. A.; Shafiekhani, A. // European Physical Journal B -- Condensed Matter;Aug2008, Vol. 65 Issue 2, p219 

    The relationship between unpaired electron delocalization and nearest-neighbor atomic relaxations in the vacancies of diamond has been determined in order to understand the microscopic reason behind the neighboring atomic relaxation. The Density Functional Theory (DFT) cluster method is applied...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics