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- W2247409437 startingPage "2014" @default.
- W2247409437 abstract "The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) [1 C.W. McCurdy, M. Baertschy, and T.N. Rescigno, J. Phys. B 37, R137 (2004).[Crossref], [Web of Science ®] , [Google Scholar]] is generalised to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. The calculation of contracted two-electron matrix elements among orbitals requires only O(Nlog (N)) multiplication operations, not O(N4), where N is the number of basis functions; N = n3 on cubic grids. The representation not only is numerically expedient, but also produces energies and properties superior to those calculated variationally. Absolute energies, absorption cross sections, transition energies, and ionisation potentials are reported for 1- (He+, H+2), 2- (H2, He), 10- (CH4), and 56-electron (C8H8) systems." @default.
- W2247409437 created "2016-06-24" @default.
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- W2247409437 date "2016-04-27" @default.
- W2247409437 modified "2023-10-16" @default.
- W2247409437 title "An efficient basis set representation for calculating electrons in molecules" @default.
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- W2247409437 doi "https://doi.org/10.1080/00268976.2016.1176262" @default.
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