Ab- Initio Methods Better Than The Present Day Standard

2019-01-25 Prof. Yoshiyuki Kawazoe, New Industry Creation Hatchery Center, Tohoku University,

ABSTRACT :

A number of researchers in solid state physics, quantum chemistry, and materials science use the density functional theory (DFT) based ab-initio program packages to analyze and predict atomic configuration and electronic states in various materials. Since DFT is a ground state theory and exchange-correlation functional is not known, there are many ambiguities and difficulties to be overcome. In my talk I will introduce you the absolute energy estimation method based on all electron method, GW approximation to estimate low lying excited states, and Time Dependent Density Functional Theory (TDDFT) for chemical reaction. All of these serve far better understanding in materials properties.

Event Name

Seminars

Place

Seminar Room

Start Time

16:00

End Time

17:00

External Link

PDF to Talk