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Sandro Sorella

Publications and source records attributed to Sandro Sorella.

5 recordsLinked to original sources
PubMed2005

Diffusion Monte Carlo method with lattice regularization.

We introduce an efficient lattice regularization scheme for quantum Monte Carlo calculations of realistic electronic systems. The kinetic term is discretized by a finite difference Laplacian with two mesh sizes, a and a', chosen so that the electrons can diffuse in a configuration space which is in practice indistinguishable from the continuum, and the different length scales in the system can be efficiently taken in account. The regularized Hamiltonian goes to the continuous limit for a --> 0 and allows the inclusion of nonlocal potentials in a consistent variational scheme, substantially improving the accuracy upon previous nonvariational approaches.

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PubMed2005

Variational description of Mott insulators.

The Gutzwiller wave function for a strongly correlated model can, if supplemented with a long-range Jastrow factor, provide a proper variational description of Mott insulators, so far unavailable. We demonstrate this concept in the prototypical one-dimensional t-t(') Hubbard model, where at half-filling we reproduce all known phases, namely, the ordinary Mott undimerized insulator with power-law spin correlations at small t(')/t, the spin-gapped metal above a critical t(')/t and small U, and the dimerized Mott insulator at large repulsion.

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PubMed2004

Correlated geminal wave function for molecules: an efficient resonating valence bond approach.

We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an antisymmetrized geminal power, based upon singlet pairs between electrons, is particularly suited for describing the electronic structure of molecules, yielding a large amount of the correlation energy. The remarkable feature of this approach is that, in principle, several resonating valence bonds can be dealt simultaneously with a single determinant, at a computational cost growing with the number of electrons similar to more conventional methods, such as Hartree-Fock or density functional theory. Moreover we describe an extension of the stochastic reconfiguration method, which was recently introduced for the energy minimization of simple atomic wave functions. Within this extension the atomic positions can be considered as further variational parameters, which can be optimized together with the remaining ones. The method is applied to several molecules from Li(2) to benzene by obtaining total energies, bond lengths and binding energies comparable with much more demanding multiconfiguration schemes.

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PubMed2003

Chiral spin liquid wave function and the Lieb-Schultz-Mattis theorem.

We study a chiral spin liquid wave function defined as a Gutzwiller projected BCS state with a complex pairing function. After projection, spontaneous dimerization is found for any odd but finite number of chains, thus satisfying the Lieb-Schultz-Mattis theorem, whereas for an even number of chains there is no dimerization. The two-dimensional thermodynamic limit is consistently reached for a large number of chains since the dimer order parameter vanishes in this limit. This property clearly supports the possibility of a spin liquid ground state in two dimensions with a gap to all physical excitations and with no broken translation symmetry.

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