نتایج جستجو برای: slater rules
تعداد نتایج: 127857 فیلتر نتایج به سال:
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...
Wave functions obtained from plane-wave density-functional theory (DFT) calculations using normconserving pseudopotential, ultrasoft pseudopotential, or projector augmented-wave method are efficiently and robustly transformed into a set of spatially localized nonorthogonal quasiatomic orbitals (QOs) with pseudoangular momentum quantum numbers. We demonstrate that these minimal-basis orbitals ca...
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