Adaptively Compressed Exchange Operator

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baranas
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Adaptively Compressed Exchange Operator

#1 Post by baranas » Wed Apr 10, 2019 11:03 am

Hi All,

I heard that Adaptively Compressed Exchange Operator (ACE) [J. Chem. Theory Comput., 2016, 12 (5), pp 2242–2249] method was successfully implemented in Quantum Esspresso code.
It improves speed of hybrid calculations by factor larger than 5. It would be extremely useful for our group projects. Are there any plans to implement ACE in VASP?

Lukas
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merzuk.kaltak
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Re: Adaptively Compressed Exchange Operator

#2 Post by merzuk.kaltak » Mon Dec 16, 2019 2:56 pm

This method is available in VASP.6 and can be selected with

Code: Select all

LFOCKACE=.TRUE.
See our wiki here for more details.
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