As density functional theory conventionally assumes that the density of a chosen model system (e.g., the Kohn-Sham system) is the same as the exact one, one might expect that approximations to the exact density introduce supplementary errors by falsifying the density. In fact, this is not true: by modeling the exchange-correlation holes for all densities, density functional approximations avoid...

∗Received by the editors June 16, 2008; accepted for publication June 23, 2008; published electronically October 17, 2008. http://www.siam.org/journals/mms/7-2/72753.html †Department of Chemistry, New York University, New York, NY 10003 ([email protected]). ‡Graduate Aeronautical Laboratories, California Institute of Technology, Pasadena, CA 91125 ([email protected], [email protected]). §...

The effective fragment potential (EFP) method, is a discrete method for the treatment of solvent effects, originally formulated using Hartree–Fock (HF) theory. Here, a density functional theory(DFT) based implementation of the EFP method is presented for water as a solvent. In developing the DFT based EFP method for water, all molecular properties (multipole moments, polarizabilitytensors, scre...

The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, ...

in this study, the geometries of the [sininhn]q and [sicunhn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using density functionaltheory (dft) at b3lyp/6-311+g (3df, p) computational level and then their thermodynamicstability were investigated b...

the structure and the electronic properties of single-walled zigzag bn and b3c2n3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. a plane–wave basis set with periodic boundary conditions in conjunction with vanderbilt ultrasoft pseudo-potential was employed. the energy gap of zb3c2n3nts was calculated and compared with the cor...