Molecular Slater Integrals for Electronic Energy Calculations

2010 ◽  
Author(s):  
Rafael Lopez ◽  
Ignacio Ema ◽  
Guillermo Ramirez ◽  
Jaime Fernandez Rico
Keyword(s):  
Electronic Energy ◽  
Energy Calculations

Local-Energy Method in Electronic Energy Calculations

1960 ◽  
Vol 32 (2) ◽  
pp. 313-317 ◽  
Author(s):  
Arthur A. Frost ◽  
Reid E. Kellogg ◽  
Earl C. Curtis
Keyword(s):  
Energy Method ◽  
Electronic Energy ◽  
Local Energy ◽  
Energy Calculations

Lower bound energy calculations for

1966 ◽  
Vol 62 (4) ◽  
pp. 769-776 ◽  
Author(s):  
Mary Walmsley ◽  
C. A. Coulson
Keyword(s):  
Excited State ◽  
Lower Bound ◽  
Lower Bounds ◽  
Ground State ◽  
Nuclear Charge ◽  
Electronic Energy ◽  
Energy Calculations ◽  
First Excited State

AbstractTwo different calculations are made of lower bounds for the electronic energy of . In the first the method of truncated Hamiltonians due to Bazley and Fox is adapted in such a way that the nuclear charge rather than the energy becomes the eigenvalue. Lower bounds are calculated for the energies of the six lowest σg and six lowest σu states, as well as of the three lowest of both πg and πu symmetries. This approach gives better convergence than when the energy is used as eigenvalue. In the second calculation the method of Temple and Kato is shown to give a satisfactory value for the energy of the ground state, provided that some necessary knowledge of the energy of the first-excited state is available.

RELIABILITY OF ELECTRONIC ENERGY CALCULATIONS BY A MODIFIED LOCAL-ENERGY METHOD

1967 ◽  
Vol 45 (8) ◽  
pp. 2755-2767 ◽  
Author(s):  
T. A. Rourke ◽  
E. T. Stewart
Keyword(s):  
Wave Function ◽  
Energy Method ◽  
Statistical Study ◽  
Electronic Energy ◽  
Wave Functions ◽  
Local Energy ◽  
Energy Calculations ◽  
Simple Situation ◽  
Large Numbers

This statistical study of the performance of a modified local-energy method using random selection shows that there is little advantage in using large numbers of electron positions, the quality of the wave functions being a much more significant factor. A relationship is given between the quality of the wave function and the resulting accuracy. Use of as few as 25 sets of electron positions is suggested.A method of avoiding the increase in the calculation time with the size of a system is given and was found to be very accurate in a simple situation.

The annealed (0001) α-alumina surface and its influence on thin-film growth

1995 ◽  
Vol 53 ◽  
pp. 336-337
Author(s):  
Michael W. Bench ◽  
Paul G. Kotula ◽  
C. Barry Carter
Keyword(s):  
Electron Microscopy ◽  
Surface Energy ◽  
Film Growth ◽  
Thin Film Growth ◽  
Energy Calculations ◽  
Transmission Electron ◽  
Reflection Electron Microscopy ◽  
Low Energy Electron ◽  
Surface Nature

The growth of semiconductors, superconductors, metals, and other insulators has been investigated using alumina substrates in a variety of orientations. The surface state of the alumina (for example surface reconstruction and step nature) can be expected to affect the growth nature and quality of the epilayers. As such, the surface nature has been studied using a number of techniques including low energy electron diffraction (LEED), reflection electron microscopy (REM), transmission electron microscopy (TEM), molecular dynamics computer simulations, and also by theoretical surface energy calculations. In the (0001) orientation, the bulk alumina lattice can be thought of as a layered structure with A1-A1-O stacking. This gives three possible terminations of the bulk alumina lattice, with theoretical surface energy calculations suggesting that termination should occur between the Al layers. Thus, the lattice often has been described as being made up of layers of (Al-O-Al) unit stacking sequences. There is a 180° rotation in the surface symmetry of successive layers and a total of six layers are required to form the alumina unit cell.

CO2 and CO monolayers on MgO(100) : LEED experiments and potential energy calculations

1994 ◽  
Vol 4 (6) ◽  
pp. 905-920 ◽  
Author(s):  
V. Panella ◽  
J. Suzanne ◽  
P. N. M. Hoang ◽  
C. Girardet
Keyword(s):  
Potential Energy ◽  
Energy Calculations ◽  
Potential Energy Calculations

POTENTIAL ENERGY CALCULATIONS ON POLYACETYLENE

1983 ◽  
Vol 44 (C3) ◽  
pp. C3-447-C3-450
Author(s):  
E. Cernia ◽  
L. D'Ilario ◽  
G. Nencini
Keyword(s):  
Potential Energy ◽  
Energy Calculations ◽  
Potential Energy Calculations

The electronic energy spectrum of zero-gap semiconductors

1976 ◽  
Vol 120 (11) ◽  
pp. 337 ◽  
Author(s):  
B.L. Gel'mont ◽  
V.I. Ivanov-Omskii ◽  
I.M. Tsidil'kovskii
Keyword(s):  
Energy Spectrum ◽  
Electronic Energy ◽  
Electronic Energy Spectrum
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