Toward a Comprehensive Treatment of Temperature in Electronic Structure Calculations: Non-zero-Temperature Hartree-Fock and Exact-Exchange Kohn-Sham Methods

2014 ◽  
pp. 87-121
Author(s):  
Hannes Schulz ◽  
Andreas Görling
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Comprehensive Treatment ◽  
Zero Temperature ◽  
Hartree Fock ◽  
Exact Exchange ◽  
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.

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