Event Information

Bo Zhao (Duke University)
Kinetic-energy functional using the potential as the basic variable
Abstract:

A method based hon orbital-free density functional theory which utilizes the potential as the basic variable instead of the electron density is presented. The potential is constructed with the combination of external potential, fixed reference potential and a Gaussian basis set. A new application of the density fitting scheme has been developed and tested. After obtaining the total energy and its first and second derivatives, standard iterative optimization method, the Newton method, is applied. Our method yields results for the total energy of atoms agree with calculation using the Thomas-Fermi-Dirac model.

Master of Science Degree Defense

Thursday, August 7, 2008, 1:30pm
Student Exams Seminar