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  • Gaussian-type functions  (2)
  • Key words: Restricted Hartree  (1)
  • density of states  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Efficient electronic structure calculations for systems of one-dimensional periodicity with the restricted Hartree–Fock–linear combination of atomic orbitals method implemented in Fourier space (2000)
    Springer
    Theoretical chemistry accounts 104 (2000), S. 350-357 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Restricted Hartree ; Fock ; Fourier space ; Gaussian-type functions ; Polymers ; Band structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract.  Formulas are presented for restricted Hartree–Fock (RHF) calculations on systems with periodicity in one dimension using a basis set of contracted spherical Gaussians. Applying Fourier-space and Ewald-type methods, all lattice sums appearing in the formulation have been brought to forms exhibiting accelerated convergence. Calculations have been carried out for infinite chains of Li2 molecules and a poly(oxymethylene) chain. The methods used here yield results that are far more precise than corresponding direct-space calculations and for the first time show the vanishing of the RHF density of states at the Fermi level for situations of partial band occupancy. Our initial computational implementation was about 5 times slower than the fastest direct-space RHF code, but improvements in special-function evaluations and numerical integrations over the Brillouin zone are shown to remove this disparity in computing speed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140000151
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Numerical study of the exchange effects in the valence and core energy bands of the metallic lithium chain (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 709-718 
    Details
    ISSN: 0020-7608
    Keywords: Fourier space ; band structure ; density of states ; lattice summations ; RHF metallic solution ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Minimal basis-set STO-3G calculations on the infinite metallic chain of lithium atoms, (SINGLE BOND Li SINGLE BOND)x, performed within the Fourier space-restricted Hartree-Fock approach (FS-RHF), are reported to illustrate that the Fourier representation method, in which all lattice summations are accurately carried out to infinity, is able to reproduce the genuine features of the RHF approach for the metallic cases, i.e., the vanishing of the density of states at the Fermi energy. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 709-718, 1997
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 3
    Electronic Resource
    Electronic Resource
    Advantages of the Fourier space RHF band structure approach: Application to polyoxymethylene using a distributed basis set of s-type Gaussian functions (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 70 (1998), S. 1045-1054 
    Details
    ISSN: 0020-7608
    Keywords: restricted Hartree-Fock ; Fourier space ; Gaussian-type functions ; polymers ; band structure ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this contribution, we outline the Fourier space-restricted Hartree-Fock (FS-RHF) approach to the calculation of the band structure of polyoxymethylene (POM) using a distributed basis set of s-type Gaussian functions (DSGF) to simulate p-type functions. The band structure results are compared to those obtained using minimal STO-3G basis sets, within the conventional RHF direct space (DS) approach, and subminimal floating spherical Gaussian orbital (FSGO) basis sets. While the FSGO basis sets are unable to describe correctly the oxygen lone pairs and their interactions, the DSGF basis set reproduces qualitatively the features of the band structure observed with the minimal basis set. We show that minor differences between the FS and DS results originate in difficulties of lattice summations within the DS approach, illustrating the advantages of the FS method compared to the conventional DS approach.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1045-1054, 1998
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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