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 ◽  
Vol 104 (5) ◽  
pp. 350-357 ◽  
Author(s):  
I. Flamant ◽  
J. G. Fripiat ◽  
J. Delhalle ◽  
Frank E. Harris
Keyword(s):  
Electronic Structure ◽  
Linear Combination ◽  
Electronic Structure Calculations ◽  
Fourier Space ◽  
One Dimensional ◽  
Atomic Orbitals ◽  
Hartree Fock ◽  
Structure Calculations

Electronic Structure Calculations of Defect C60 with One or Two Vacancies

1994 ◽  
Vol 359 ◽  
Author(s):  
J.L. MorÁn-lÓpez ◽  
J. Dorantes-DÁvila ◽  
J.M. Cabrera-Trujillo
Keyword(s):  
Electronic Structure ◽  
Partial Pressure ◽  
Carbon Isotopes ◽  
Cohesive Energy ◽  
Electronic Structure Calculations ◽  
Total Production ◽  
Hartree Fock ◽  
Local Charge ◽  
Internal Cavities ◽  
Structure Calculations

ABSTRACTThe electronic properties of defect C60 with one or two vacancies, are calculated by using a Hubbard-like Hamiltonian for sp-electrons in the unrestricted Hartree-Fock approximation. Results are given for the cohesive energy and local charge distribution of the different non-equivalent sites. These results might support a possible mechanism to encapsulate atoms in the internal cavities of C60. This mechanism involves the production of C60 molecules with two carbon isotopes AC and BC (A, B = 12,13,14). The molecules AC59BC1 and AC58BC2 are separated from the total production and collected in a chamber under partial pressure of the element to be inserted.

Physics of Charged Mgn (n≤7) and Mixed MgnKy (x+y≤4) Clusters

1990 ◽  
Vol 206 ◽  
Author(s):  
S. N. Khanna ◽  
F. Reuse ◽  
V. de Coulon ◽  
J. Buttet
Keyword(s):  
Electronic Structure ◽  
Binding Energy ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Atomic Orbitals ◽  
The Core ◽  
Non Local ◽  
The Stability ◽  
Mixed Clusters ◽  
Structure Calculations

ABSTRACTElectronic structure calculations on neutral and charged Mgn (n≤7) clusters and KnMgm mixed clusters have been carried out within a linear combination of atomic orbitals molecular orbital approach. The exchange correlaton effects have been treated via local spin density functional and non-local pseudopotentials have been used to replace the core. Our studies on charged Mgn clusters focus on the electron affinity and atomic binding in anionic clusters and the stability and observability of doubly ionized clusters. In KnMgm clusters, we have considered the evolution of the electronic spectrum and the variation of the binding energy with size and composition.

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