Optimal basis set for electronic structure calculations in periodic systems
نویسندگان
چکیده
منابع مشابه
A novel Gaussian-Sinc mixed basis set for electronic structure calculations.
A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree-Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the "localized" and "delocalized" regions. A basis set for each region is combined to make a ne...
متن کامل3 Electronic Structure Calculations for Nanomolecular Systems
The electronic structure constitutes the fundamentals on which a reliable quantitative knowledge of the electrical properties of materials should be based. Here, we first present an overview of the methods employed to elucidate the ground-state electronic properties, with an emphasis on the results of Density Functional Theory (DFT) calculations on selected cases of (bio)molecular nanostructure...
متن کاملBasis functions for electronic structure calculations on spheres.
We introduce a new basis function (the spherical Gaussian) for electronic structure calculations on spheres of any dimension D. We find general expressions for the one- and two-electron integrals and propose an efficient computational algorithm incorporating the Cauchy-Schwarz bound. Using numerical calculations for the D = 2 case, we show that spherical Gaussians are more efficient than spheri...
متن کاملAuxiliary basis expansions for large-scale electronic structure calculations.
One way to reduce the computational cost of electronic structure calculations is to use auxiliary basis expansions to approximate four-center integrals in terms of two- and three-center integrals, usually by using the variationally optimum Coulomb metric to determine the expansion coefficients. However, the long-range decay behavior of the auxiliary basis expansion coefficients has not been cha...
متن کاملSparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks
A sparse matrix multiplication scheme with multiatom blocks is reported, a tool that can be very useful for developing linear-scaling methods with atom-centered basis functions. Compared to conventional element-by-element sparse matrix multiplication schemes, efficiency is gained by the use of the highly optimized basic linear algebra subroutines (BLAS). However, some sparsity is lost in the mu...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2000
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.62.15499