Transcorrelated method for periodic systems

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• Professor Masayuki Ochi, Osaka University Japan
• Thursday 18 May 2023, 11:00-12:00
• Zoom.

If you have a question about this talk, please contact Lisa Masters.

https://zoom.us/j/98420964527?pwd=K2NzWXBWZjZLd2MzaktMOXcxV3pDUT09 Meeting ID: 984 2096 4527 Passcode: 933217

Wave function theories (WFT) have offered a reliable way to accurately describe electronic structure of materials, because their accuracy is systematically improvable by refining many-body wave functions. One crucial problem for applying WFT to solid-state calculation is its relatively expensive computational cost. From this perspective, transcorrelated (TC) method is one of the promising WFTs applicable to solids, where a many-body wave function is assumed to be a product of the Jastrow correlation factor and a remaining part, a single Slater determinant at the simplest approximation level. In the (single-determinant) TC method, many-body Hamiltonian is similarity-transformed with the Jastrow factor, and then one-electron orbitals in the single Slater determinant can be optimized in the same way as the Hartree-Fock (HF) method, and surprisingly, with the same order of the computational cost as HF while correlation effects are considered. We can also obtain the band structure where the correlation effects are included. In this seminar, I will introduce the TC method and its application to solid-state calculation, including recent software development (https://github.com/masaochi/TC).

This talk is part of the Extra Theoretical Chemistry Seminars series.

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