Efficient algorithm of the transcorrelated method for periodic systems.

Area of Science:

• Computational physics
• Quantum chemistry
• Materials science

Background:

• The transcorrelated (TC) method is a powerful wave-function-based approach for electronic structure calculations.
• Current TC methods face high computational costs in solid-state calculations, limiting their application.
• Existing efficient algorithms are not compatible with plane-wave basis sets crucial for solid-state physics.

Purpose of the Study:

• To develop an efficient algorithm for the transcorrelated method using plane-wave basis sets.
• To reduce the computational scaling of TC method for solid-state calculations.
• To enable wider application of the TC method in condensed matter physics.

Main Methods:

• Developed a new efficient algorithm for the transcorrelated method tailored for plane-wave basis sets.
• Implemented the algorithm for electronic structure calculations in semiconductors.
• Optimized one-electron orbitals using a self-consistent-field equation within the Jastrow-Slater framework.

Main Results:

• Achieved a reduced computational cost for the TC method, scaling as O(N(k)(2)N(b)(2)).
• The new algorithm's computational cost matches that of the Hartree-Fock (HF) method.
• Successfully obtained converged band structures and cell parameters for semiconductor materials.

Conclusions:

• The new efficient algorithm makes the transcorrelated method computationally feasible for solid-state calculations with plane-wave bases.
• This advancement significantly lowers the barrier to entry for applying advanced wave-function methods in condensed matter physics.
• The developed method facilitates accurate electronic structure determination for materials like semiconductors.