Embedding procedure for ab initio correlation calculations in group II metals.

Area of Science:

• Computational chemistry
• Solid-state physics
• Quantum mechanics

Background:

• Applying ab initio wave-function-based correlation methods to metals requires separating calculations into mean-field and correlation parts.
• Current methods necessitate using local correlation methods on finite fragments of the solid.

Purpose of the Study:

• To develop an effective embedding scheme for applying local wave-function-based correlation methods to metals.
• To investigate how different embedding strategies influence the calculated correlation energy of solids.

Main Methods:

• A novel embedding scheme is proposed that mimics metallic properties in the core region of finite fragments.
• Metallic orbitals are localized within the central part of the fragments using this embedding.
• The method of increments is employed to handle long-range nonadditive contributions of metallicity and correlation.

Main Results:

• The proposed embedding scheme effectively localizes metallic orbitals and mimics metal properties in correlated regions.
• Different embedding constructions were explored, revealing their impact on the final correlation energy.
• The study demonstrates the feasibility of applying localized correlation methods to extended metallic systems.

Conclusions:

• The developed embedding scheme provides a viable pathway for accurate ab initio correlation energy calculations in metals.
• This approach facilitates the study of electronic correlation in metallic systems using localized wave-function-based methods.
• The findings offer a new computational strategy for investigating the electronic structure of metals.