Best N-term Approximation in Electronic Structure Calculations. Ii. Jastrow Factors
نویسندگان
چکیده
We present a novel application of best N-term approximation theory in the framework of electronic structure calculations. The paper focusses on the description of electron correlations within a Jastrow-type ansatz for the wavefunction. As a starting point we discuss certain natural assumptions on the asymptotic behaviour of two-particle correlation functions F(2) near electron-electron and electronnuclear cusps. Based on Nitsche’s characterization of best N-term approximation spaces Aq (H ), we prove that F(2) ∈ Aq (H) for q > 1 and α = 1q − 12 with respect to a certain class of anisotropic wavelet tensor product bases. Computational arguments are given in favour of this specific class compared to other possible tensor product bases. Finally, we compare the approximation properties of wavelet bases with standard Gaussian-type basis sets frequently used in quantum chemistry. Mathematics Subject Classification. 41A50, 41A63, 65Z05, 81V70. Received September 8, 2005.
منابع مشابه
Best N - term approximation in electronic structure calculations
We present a novel application of best N-term approximation theory in the framework of electronic structure calculations. The paper focus on the description of electron correlations within a Jastrow-type ansatz for the wavefunction. As a starting point we discuss certain natural assumptions on the asymptotic behaviour of two-particle correlation functions F(2) near electron-electron and electro...
متن کاملJastrow correlation factor for atoms, molecules, and solids
Many-electron wave functions may be accurately and compactly approximated by a product of a small number of Slater determinants and a positive Jastrow correlation factor. The Jastrow factor is an explicit function of the electronelectron separations, so that expectation values calculated with a Slater-Jastrow wave function do not separate in the electron coordinates. Nevertheless, the variation...
متن کاملFirst-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface
First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...
متن کاملFirst-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface
First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...
متن کاملOptimization of the Jastrow factor in the correlated wave function of electrons using the first-principles transcorrelated method for solid-state calculations
The transcorrelated (TC) method is one of the wave-function-based methods used for first-principles electronic structure calculations, and in terms of the computational cost is applicable to solid-state calculation. In this method, a many-body wave function of electrons is approximated as a product of the Jastrow factor and the Slater determinant, and the first-principles Hamiltonian is similar...
متن کامل