TITLE

A new mixing of Hartree–Fock and local density-functional theories

AUTHOR(S)
Becke, Axel D.
PUB. DATE
January 1993
SOURCE
Journal of Chemical Physics;1/15/1993, Vol. 98 Issue 2, p1372
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their simplicity and computational efficiency, and yet greatly improves their predictive power. Very encouraging results of tests on atomization energies, ionization potentials, and proton affinities are reported, and the potential for future development is discussed.
ACCESSION #
7632686

 

Related Articles

  • Preliminary results on the performance of a family of density functional methods. Johnson, Benny G.; Gill, Peter M. W.; Pople, John A. // Journal of Chemical Physics;11/15/1992, Vol. 97 Issue 10, p7846 

    The performance of six density functional methods is examined for a set of 32 small neutral molecular systems. The Kohn–Sham orbitals were obtained using the 6-31G* basis set, without employing any auxiliary fitting procedures. Atomization energies were calculated by each density...

  • Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids. Gerber, Iann C.; Ángyán, János G.; Marsman, Martijn; Kresse, Georg // Journal of Chemical Physics;8/3/2007, Vol. 127 Issue 5, pN.PAG 

    We report a plane wave-projector augmented wave implementation of the recently proposed exchange-only range separated hybrid (RSHX) density functional [Gerber and Ángyán, Chem. Phys. Lett. 415, 100 (2005)] and characterize its performance in the local density approximation (RSHXLDA) for a...

  • A theoretical study of the ionic dissociation of HF, HCl, and H2S in water clusters. Lee, Chengteh; Sosa, Carlos; Planas, Marc; Novoa, Juan J. // Journal of Chemical Physics;5/8/1996, Vol. 104 Issue 18, p7081 

    The ionic dissociation of HF, HCl, and H2S in water is examined using density functional theory (DFT), Hartree–Fock (HF), and Mo\ller–Plesset theory to second order (MP2). The calculations show that HF, HCl, and H2S form fully dissociated stable clusters with four water molecules....

  • Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories. Garza, Alejandro J.; Jiménez-Hoyos, Carlos A.; Scuseria, Gustavo E. // Journal of Chemical Physics;Apr2013, Vol. 138 Issue 13, p134102 

    This paper explores the possibility of combining projected Hartree-Fock and density functional theories for treating static and dynamic correlations in molecular systems with mean-field computational cost. The combination of spin-projected unrestricted Hartree-Fock (SUHF) with the TPSS...

  • Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies. Bellafont, Noèlia Pueyo; Bagus, Paul S.; Illas, Francesc // Journal of Chemical Physics;2015, Vol. 142 Issue 21, p1 

    A systematic study of the N(1s) core level binding energies (BE's) in a broad series of molecules is presented employing Hartree-Fock (HF) and the B3LYP, PBE0, and LC-BPBE density functional theory (DFT) based methods with a near HF basis set. The results show that all these methods give...

  • Current trends in the computational modelling of polyoxometalates. López, Xavier; Miró, Pere; Carbó, Jorge; Rodríguez-Fortea, Antonio; Bo, Carles; Poblet, Josep // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Apr2011, Vol. 128 Issue 4-6, p393 

    Computational chemistry applied to the study of polyoxometalates has achieved its maturity in the last years. During two decades, important advances have been made using theoretical tools in the comprehension and interpretation of many relevant issues. In the present mini-review, we want to...

  • Ab initio molecular dynamics using hybrid density functionals. Guidon, Manuel; Schiffmann, Florian; Hutter, Jürg; VandeVondele, Joost // Journal of Chemical Physics;6/7/2008, Vol. 128 Issue 21, p214104 

    Ab initio molecular dynamics simulations with hybrid density functionals have so far found little application due to their computational cost. In this work, an implementation of the Hartree–Fock exchange is presented that is specifically targeted at ab initio molecular dynamics...

  • Study of the kinetic energy density functional in the locally linear potential approximation. Ghosh, Swapan K.; Balbás, Luis C. // Journal of Chemical Physics;12/1/1985, Vol. 83 Issue 11, p5778 

    A kinetic energy density functional based on a locally linearized approximation for the potential has been investigated through calculation using accurate Hartree–Fock densities for several atoms. The integrated and the local values of this kinetic energy density as well as the local...

  • Density functional transition states of organic and organometallic reactions. Stanton, Robert V.; Merz, Kenneth M. // Journal of Chemical Physics;1/1/1994, Vol. 100 Issue 1, p434 

    Baker’s transition state (TS) locating algorithm was incorporated into the density functional (DF) program deMon. Using this TS locating procedure TSs for several model organic and organometallic reactions were located using both the local density approximation (LDA) and nonlocal (NL)...

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