Systematically convergent method for accurate total energy calculations with localized atomic orbitals
ArXiv 1008.4665 (2010)
First principle study of unzipped boron nitride nanotubes
Physics Letters A Elsevier 374:4 (2010) 605-609
Resonating valence bond wave function with molecular orbitals: application to first-row molecules.
The Journal of chemical physics 131:15 (2009) 154116
Abstract:
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The method uses a constrained variational optimization, based on an expansion of the geminal in terms of molecular orbitals. It is shown that the most relevant nondynamical correlations are correctly reproduced once an appropriate number n of molecular orbitals is considered. The value of n is determined by requiring that, in the atomization limit, the atoms are described by Hartree-Fock Slater determinants with Jastrow correlations. The energetics, as well as other physical and chemical properties, are then given by an efficient variational approach based on standard quantum Monte Carlo techniques. We test this method on a set of homonuclear (Be(2), B(2), C(2), N(2), O(2), and F(2)) and heteronuclear (LiF and CN) dimers for which strong nondynamical correlations and/or weak van der Waals interactions are present.A consistent description of the iron dimer spectrum with a correlated single-determinant wave function
Chemical Physics Letters Elsevier 477:4-6 (2009) 255-258
ON THE FLUCTUATIONS OF WATER WAVES GOVERNED BY THE CAMASSA–HOLM AND KdV EQUATIONS IN (1+1)-DIMENSION
International Journal of Modern Physics B World Scientific Publishing 23:02 (2009) 149-158