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

TL;DR

TC++ is an open-source software implementing the transcorrelated method for first-principles calculations of solids, offering a promising balance of computational efficiency and accuracy for periodic systems.

Contribution

This work introduces TC++, a new software package that implements the transcorrelated method with divergence correction for solids, including usage instructions and example applications.

Findings

Successfully applied to bulk silicon and homogeneous electron gas

Demonstrates reasonable accuracy and computational efficiency

Provides detailed divergence correction technique implementation

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.