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Published on: October 28, 2022
New general scheme for improving accuracy in implementing self-consistent iterative calculations: illustration in the
Kanako Yoshizawa1, Yasutami Takada
1Department of Physics, Sophia University, Chiyoda-ku, Tokyo 102, Japan.
Summary
This study introduces a new algorithm for electron liquids that enforces exact physical relations during calculations. This method improves the accuracy of results for the static structure factor and related properties.
Area of Science:
- Condensed Matter Physics
- Quantum Mechanics
- Computational Physics
Background:
- Accurate calculation of electron liquid properties is crucial in condensed matter physics.
- Existing self-consistent iteration schemes, like the Singwi, Tosi, Land, and Sjölander (STLS) method, have limitations in precision.
- The Pauli exclusion principle is a fundamental quantum mechanical constraint that must be satisfied.
Purpose of the Study:
- To develop a novel algorithm for calculating physical quantities in electron liquids.
- To enhance the accuracy of the static structure factor and related properties.
- To ensure adherence to fundamental physical principles within iterative computational schemes.
Main Methods:
- Imposing the Pauli exclusion principle at each iteration step.
- Incorporating other known exact relations into the self-consistent iteration scheme.
- Implementing the algorithm for the spin fully polarized homogeneous electron liquid.
Main Results:
- The proposed algorithm yields accurate results for the static structure factor.
- Accurate determination of other related physical quantities in electron liquids.
- Demonstrated successful implementation in a specific electron liquid model.
Conclusions:
- The developed algorithm effectively improves the accuracy of calculations for electron liquids.
- The approach of enforcing exact relations at each stage is beneficial for computational physics.
- This method holds potential for enhancing accuracy in other iterative schemes.
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