TC++: First-principles calculation code for solids using the transcorrelated method

Published: 27 February 2023| Version 1 | DOI: 10.17632/mt68gy6kg8.1


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.



Condensed Matter Physics, Computational Physics, Wave Function Theory