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Exact Factorization-Based Density Functional Theory of Electrons and Nuclei.
1Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle, Germany.
Physical Review Letters
|November 19, 2016
Summary
This study establishes a new variational method for calculating ground state energy using electronic density and current density. It introduces a self-consistent approach involving conditional Kohn-Sham equations and nuclear Schrödinger equations.
Area of Science:
- Quantum Chemistry
- Condensed Matter Physics
- Theoretical Chemistry
Background:
- Accurate calculation of ground state energy is crucial for understanding molecular and material properties.
- Existing methods often face challenges in systems with strong electron-nuclear coupling.
Purpose of the Study:
- To develop a novel theoretical framework for calculating the ground state energy of electron-nuclear systems.
- To establish a variational functional dependent on electronic density, current density, nuclear wave function, and quantum geometric tensor.
Main Methods:
- Derivation of a variational functional for ground state energy.
- Self-consistent solution of conditional Kohn-Sham equations and the nuclear Schrödinger equation.
- Utilizing Euler-Lagrange equations to determine the quantum geometric tensor.
Main Results:
- Proven that ground state energy is a variational functional of electronic density, paramagnetic current density, nuclear wave function, induced vector potential, and quantum geometric tensor.
- Demonstrated a self-consistent computational scheme.
- Applied the theory to the E⊗e Jahn-Teller model.
Conclusions:
- The developed theory provides a robust method for calculating ground state properties in complex electron-nuclear systems.
- The self-consistent approach offers a pathway for accurate predictions in quantum chemistry and condensed matter physics.
- The application to the E⊗e Jahn-Teller model showcases the practical utility of the framework.
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