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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 non-dynamical 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 (Be2, B2, C2, N2, O2, and F2) and heteronuclear (LiF, and CN) dimers for which strong non-dynamical correlations and/or weak van der Waals interactions are present.
The trimer resonating valence bond (tRVB) state consisting of an equal-weight superposition of trimer coverings on a square lattice is proposed. A model Hamiltonian of the Rokhsar-Kivelson type for which the tRVB becomes the exact ground state is wri
We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a single-determinan
Resonating valence bond (RVB) theory of high Tc superconductivity, an electron correlation based mechanism, began as an insightful response by Anderson, to Bednorz and Mullers discovery of high Tc superconductivity in cuprates in late 1986. Shortly a
We apply a variational wave function capable of describing qualitatively and quantitatively the so called resonating valence bond in realistic materials, by improving standard ab initio calculations by means of quantum Monte Carlo methods. In this fr
We have performed Diffusion Quantum Monte Carlo simulations of Li clusters showing that Resonating-Valence-Bond (RVB) pairing correlations between electrons provide a substantial contribution to the cohesive energy. The RVB effects are identified in