[CPMD-list] B3LYP with CPMD?

[Lan-Feng Yuan]

  Dear CPMD people,

  I heard that hybrid functionals like B3LYP are terribly slow in CPMD. While the
paper "molecular dynamics simulation of liquid water: hybrid density functionals"
(JPCB, 2006, 110, 3685) adopted a bunch of methods to make B3LYP water simulation
possible, which is very interesting. As they show, hybrid is now only 40 times
slower than pure DFT. Are these methods incorporated in current version 3.11? What
do you think about the perspective of using hybrid based on plane wave?

  Thank you very much! Best regards,

  Lan-Feng




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Dr. Lan-Feng Yuan,
Associate Professor,
Hefei National Laboratory for Physical Sciences at the Microscale,
University of Science and Technology of China,
Hefei, Anhui 230026, People's Republic of China
Email: yuanlf at ustc.edu.cn
Telephone: 86-551-3600994
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