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Full-Text Articles in Physical Sciences and Mathematics
Implementation Of Optical Spectra Calculations In Fireball: A Local-Orbital Density Functional Theory Approach, Ivan Grigoryevich Okhrimenko
Implementation Of Optical Spectra Calculations In Fireball: A Local-Orbital Density Functional Theory Approach, Ivan Grigoryevich Okhrimenko
Theses and Dissertations
We have expanded the capabilities of the ab initio tight-binding molecular dynamics package FIREBALL to include calculations of optical properties. Basic zero order approximation is based on transitions between Kohn-Sham states. Corrections for electron-electron interactions are based on time dependant density functional theory (TDDFT). Consistent with the FIREBALL approach, we use precalculated integrals and approximations to make the program faster.
High-Pressure Equation Of State For Nacl, Kcl, And Cscl, Daniel L. Decker
High-Pressure Equation Of State For Nacl, Kcl, And Cscl, Daniel L. Decker
Faculty Publications
A calculation of the equation of state for NaCl from a Mie-Grüneisen equation was repeated using more accurate values of the zero-pressure compressibility. It was also extended to KCl and CsCl. An analysis of this approach to pressure calibration indicates that it will yield pressures with about the same accuracy as can be presently achieved by experimental measurements above 25 kbar, and thus furnishes a temporary practical pressure scale.