Spin-potential functional formalism for current-carrying noncollinear magnetic systems

Area of Science:

• Quantum Chemistry
• Condensed Matter Physics
• Computational Physics

Background:

• Spin-current-density functional theory (CDFT) is a quantum mechanical approach to describe electron behavior.
• Existing CDFT formalisms face challenges with nonunique spin potentials and v representability.
• The Kohn-Sham formalism is a widely used framework in density functional theory.

Purpose of the Study:

• To develop a novel formalism dual to spin-current-density functional theory (CDFT).
• To overcome limitations of existing CDFT methods concerning spin potentials and v representability.
• To establish a foundation for the optimized effective potential method within CDFT.

Main Methods:

• Developing a dual formalism to CDFT.
• Employing minimization with respect to scalar and vector spin potentials.
• Applying the formalism within the Kohn-Sham framework.

Main Results:

• A new formalism dual to CDFT is established.
• Issues of nonunique spin potential mapping are circumvented.
• The v representability issue for current-density functionals is addressed.

Conclusions:

• The developed formalism provides a robust foundation for CDFT.
• This work paves the way for advancements in the optimized effective potential method for CDFT.
• The approach offers a solution to long-standing problems in spin-current-density functional theory.