TC++: First-principles calculation code for solids using the transcorrelated method
arXiv:2302.07420 · doi:10.1016/j.cpc.2023.108687
Abstract
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.
56 pages, 2 figures. Signs of Eqs.(98) and (99) are corrected. Computational code is available at https://github.com/masaochi/TC
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