December 2015

Yoh Yamamoto

Electronic Structure Lab Postdoc
Software developer
Linux Technician

Office: Room 118 in Physical Science Building

Google Scholar link

Github link

Education
Ph.D. in Physics, Virginia Polytechnic Institute and State University
B.S. in Physics, University of Central Florida
Distinguished Toastmaster, Toastmasters International

Libxc Comparison

Submitted by yyamamoto on Wed, 12/16/2015 - 12:18

Here is the comparison of built-in PBE functional, built-in PBE with Hamiltonian mixing , and Libxc PBE functional. In MESHDAT, ERRMAX=0.10000E-07 and INTERSTITIALS ERRORMAX=0.10000E-08 are used. SCF tolerance for these calculation is 1.0D-9.

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SOGGA11 GAUSSIAN

Submitted by yyamamoto on Thu, 12/17/2015 - 13:03

Here is the energy from GAUSSIAN(g09) output using SOGGA11 functional for H to Sc for various basis sets.

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