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SUMMARY:Transcorrelated method for periodic systems - Professor Masayuki O
 chi\, Osaka University Japan
DTSTART:20230518T100000Z
DTEND:20230518T110000Z
UID:TALK200749@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Wave function theories (WFT) have offered a reliable way to ac
 curately describe electronic structure of materials\, because their accura
 cy is systematically improvable by refining many-body wave functions. One 
 crucial problem for applying WFT to solid-state calculation is its relativ
 ely expensive computational cost. From this perspective\, transcorrelated 
 (TC) method is one of the promising WFTs applicable to solids\, where a ma
 ny-body wave function is assumed to be a product of the Jastrow correlatio
 n factor and a remaining part\, a single Slater determinant at the simples
 t approximation level. In the (single-determinant) TC method\, many-body H
 amiltonian is similarity-transformed with the Jastrow factor\, and then on
 e-electron orbitals in the single Slater determinant can be optimized in t
 he same way as the Hartree-Fock (HF) method\, and surprisingly\, with the 
 same order of the computational cost as HF while correlation effects are c
 onsidered. We can also obtain the band structure where the correlation eff
 ects are included. In this seminar\, I will introduce the TC method and it
 s application to solid-state calculation\, including recent software devel
 opment (https://github.com/masaochi/TC).\n
LOCATION:Zoom
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