Sentences with phrase «on density functional theory»
He earned B.S., M.S., and Ph.D. degrees in Materials Science from the University of Tsukuba, Japan, then worked at the Institute for Solid State Physics, University of Tokyo, Japan, and the University of Illinois at Urbana - Champaign, where he has developed computer software based on density functional theory that is highly optimized for massive parallel supercomputers.
https://www.h2awsm.org/ Not exact matches
The simulations were density - functional theory - based molecular dynamics simulations run on a powerful computing system known as NWIce at EMSL.
An integrated suite of Open - Source computer codes for electronic - structure calculations and materials modeling at the nanoscale, based on density - functional theory, plane waves, and pseudopotentials.
They performed density functional theory calculations on the supercomputing system at the National Energy Research Scientific Computing Center.
TSRC is home to the first Telluride School on Time - Dependent Density Functional Theory.
«On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew - Burke - Ernzerhof and Becke - Lee - Yang - Parr functionals.»