All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems

Area of Science:

• Condensed matter physics
• Quantum chemistry
• Computational materials science

Background:

• Green's function theory is a powerful many-body approach.
• The BSE@GW formalism is increasingly used in physics and chemistry.
• An all-electron implementation for extended systems is needed.

Purpose of the Study:

• To develop and present a new all-electron implementation of the BSE@GW formalism.
• To adapt this method for extended periodic systems.
• To demonstrate its numerical implementation and convergence properties.

Main Methods:

• Developed an all-electron BSE@GW formalism.
• Utilized numeric atom-centered orbital basis sets.
• Performed convergence tests on basis sets and Brillouin zone sampling.

Main Results:

• Successfully implemented the all-electron BSE@GW method for periodic systems.
• Demonstrated convergence with respect to numerical parameters.
• Provided proof-of-principle examples comparing the new method with existing formalisms.

Conclusions:

• The new all-electron BSE@GW method is a viable approach for studying extended periodic systems.
• The implementation shows good convergence properties.
• This work facilitates advanced electronic structure calculations for materials.