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TC++: First-principles calculation code for solids using the transcorrelated method by Masayuki Ochi is a Physics and Astronomy article available to read on EtoBox.

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TC++ is a free/libre open-source software of the transcorrelated (TC) method for first-principles calculation of solids. Here, the TC method is one of the promising wave-function theories that can be applied to periodic systems with reasonable computational cost and satisfactory accuracy. We present our implementation of TC++ including a detailed description of the divergence correction technique applied to the TC effective interactions. We also present the way to use TC++ and some results of application to simple periodic systems: bulk silicon and homogeneous electron gas. Program summary Program Title: TC++ CPC Library link to program files: https://doi.org/10.17632/mt68gy6kg8.1 Developer's repository link: https://github.com/masaochi/TC Licensing provisions: MIT Programming language: C++ and partially Fortran90 External routines/libraries: Boost, Eigen, FFTW Nature of problem: First-principles calculation of many-electron systems with the periodic boundary condition. TC++ gives physical quantities such as total energy, orbital energies, and magnetic moment. In this method, one-electron orbitals in the Slater determinant are optimized in the existence of the Jastrow correlation f

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Author

Masayuki Ochi

Publisher

Elsevier BV

Published

2023

Language

EN

Field

Physics and Astronomy (Physical Sciences)