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. Program summaryProgram Title: TC++CPC Library link to program files:https://doi.org/10.17632/mt68gy6kg8.1Developer's repository link:https://github.com/masaochi/TCLicensing provisions: MITProgramming language: C++ and partially Fortran90External routines/libraries: Boost, Eigen, FFTWNature 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 factor. Solution method Hartree-Fock and (biorthogonal) transcorrelated methods using a plane-wave basis set with the periodic boundary condition. Norm-conserving pseudopotential without partial core correction provided as a UPF file is used to represent core electrons.