Efficient algorithm of the transcorrelated method for periodic systems.

The Journal of chemical physics

PubMedID: 22401430

Ochi M, Sodeyama K, Sakuma R, Tsuneyuki S. Efficient algorithm of the transcorrelated method for periodic systems. J Chem Phys. 2012;136(9):094108.
The transcorrelated (TC) method is one of the promising wave-function-based approaches for the first-principles electronic structure calculations. In this method, the many-body wave function is approximated as the Jastrow-Slater type and one-electron orbitals in the Slater determinant are optimized with a one-body self-consistent-field equation such as that in the Hartree-Fock (HF) method. Although the TC method has yielded good results for both molecules and solids, its computational cost in solid-state calculations, being of order O(N(k)(3)N(b)(3)) with N(k) and N(b) the respective numbers of k-points and bands, has for some years hindered its wide application in condensed matter physics. Although an efficient algorithm was proposed for a Gaussian basis set, that algorithm is not applicable to a plane-wave basis that is suited to and widely used in solid-state calculations. In this paper, we present a new efficient algorithm of the TC method for the plane-wave basis or an arbitrary basis function set expanded in terms of plane waves, with which the computational cost of the TC method scales as O(N(k)(2)N(b) (2)). This is the same as that of the HF method. We applied the TC method with the new algorithm to obtain converged band structure and cell parameters of some semiconductors.