Doubly Screened Coulomb Correction Approach for Strongly Correlated Systems

Area of Science:

• Condensed Matter Physics
• Materials Science
• Computational Chemistry

Background:

• Conventional density functional theory (DFT) methods struggle with strongly correlated systems featuring d/f electrons.
• Approximations like LDA and GGA are insufficient for accurately describing these complex electronic interactions.

Purpose of the Study:

• To introduce and validate a novel doubly screened Coulomb correction (DSCC) approach.
• To provide an efficient and accurate method for correcting on-site Coulomb interactions in strongly correlated materials.

Main Methods:

• Developed a doubly screened Coulomb correction (DSCC) method.
• Self-consistently determined on-site Coulomb interactions using a model dielectric function with static and Thomas-Fermi screening.
• Applied DSCC to simulate electronic and magnetic properties of 3d, 4f, and 5f strongly correlated systems.

Main Results:

• DSCC achieves accuracy comparable to computationally expensive hybrid functionals.
• DSCC is an order of magnitude faster than hybrid functionals.
• DSCC effectively distinguishes Coulomb interactions in metallic versus insulating systems, similar to constrained random phase approximation (cRPA).

Conclusions:

• DSCC presents a computationally efficient and accurate method for strongly correlated materials.
• The approach shows promise for simulating Coulomb interaction parameters in diverse material types.
• DSCC offers a viable alternative for researchers studying the electronic and magnetic behavior of d/f electron systems.