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Dirac Green function for angular projection potentials
1Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany.
Summary
This study analytically describes the Dirac Green function
Area of Science:
- Quantum mechanics
- Relativistic quantum chemistry
Background:
- The Dirac Green function is crucial for relativistic quantum chemistry.
- Calculating it accurately for complex potentials is challenging.
Purpose of the Study:
- To develop an analytical method for the Dirac Green function.
- To enable exact relativistic density-functional calculations.
Main Methods:
- Utilizing projection potentials in angular momentum space.
- Employing non-local potentials for angular dependence.
- Handling radial dependence with computational precision.
Main Results:
- Analytical description of the Dirac Green function's angular dependence.
- Exact calculation of the Green function is feasible.
- Generalization to multi-cell potentials demonstrated.
Conclusions:
- This approach offers a new perspective for relativistic density-functional theory.
- Enables exact density determination for approximating local potentials.
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