In this work, we present a method to build first order reduced density matrix (1-RDM) of molecule from variational Quantum Monte Carlo (VMC) computations by means given correlated mapping wave function. Such function is modeled on Generalized Valence Bond plus Complete Active Space Self Configuration Interaction form and fits at best the resulting Slater-Jastrow VMC. The accuracy proposed has b...

Previous studies have accurately determined the effect of transition metal point defects on properties bcc iron. The magnetic monolayers iron surfaces been studied equally intensively. In this work, we investigated 3d, 4d, and 5d transition-metal (TM) atomic in Fe/TM/Fe sandwiches using full-potential local-orbital (FPLO) scheme density functional theory. We prepared models structures supercell...

We provide the missing member of a family of four q-series identities related to the modulus 36, the other members having been found by Ramanujan and Slater. We examine combinatorial implications of the identities in this family, and of some of the identities we considered in “Identities of the Ramanujan-Slater type related to the moduli 18 and 24,” [J. Math. Anal. Appl. 344/2 (2008) 765–777].

An approximate ground state of the Anderson-Friedel impurity problem is presented in a very compact form. It requires solely the optimization of two localized electron states and consists of four Slater states Slater determinants . The resulting singlet ground-state energy lies far below the Anderson mean-field solution and agrees well with the numerical results by Gunnarsson and Schönhammer, w...

A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals. With the largest basis set, the mean absolute deviation from experimental atomization energies for the G2 set is 3.0 kcal/mol...

The Becke–Roussel (BR) potential [Phys. Rev. A 1989, 39, 3761] was proposed as an approximation to the Slater potential, which is the Coulomb potential generated by the exact exchange hole. In the present work, a detailed comparison between the Slater and BR potentials in solids is presented. It is shown that the two potentials usually lead to very similar results for the electronic structure; ...

This article describes the development and use of a formal training tool for restoration of competency in clients with mental retardation who are incompetent to stand trial. The program was developed at Eleanor Slater Hospital within the Rhode Island Department of Mental Health, Retardation and Hospitals. This article describes the development of The Slater Method, the training tool format, the...

We consider a flagged form of the Cauchy determinant, for which we provide a combinatorial interpretation in terms of nonintersecting lattice paths. In combination with the standard determinant for the enumeration of nonintersecting lattice paths, we are able to give a new proof of the Cauchy identity for Schur functions. Moreover, by choosing different starting and end points for the lattice p...

The aim of this paper is to investigate the Stoneley waves in a non-homogeneous orthotropic granular medium under the influence of a gravity field. The frequency equation obtained, in the form of a sixth-order determinantal expression, is in agreement with the corresponding result when both media are elastic. The frequency equation when the gravity field is neglected has been deduced as a parti...

The transfer is a group homomorphism from a finite group to an abelian quotient group of a subgroup of the group. In this paper, we explain some properties of the transfer by noncommutative determinant. As a result, we can understand the properties of the transfer more naturally.