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

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.

arXiv comment56 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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Cited by in corpus (5)

• Transcorrelated coupled cluster methods. II. Molecular systems
• Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
• Compactification of Determinant Expansions via Transcorrelation
• Non-iterative Triples for Transcorrelated Coupled Cluster Theory
• Fully self-consistent optimization of the Jastrow-Slater-type wave function using a similarity-transformed Hamiltonian