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This project report presents an exact linear algorithm for solving the charge refinement problem encountered in the simulation of heavy-ion collisions. The paper discusses numerical simulations that involve splitting charges in Wigner-Seitz cells into smaller sub-charges to approximate a continuous charge distribution. It highlights the development of a fast algorithm and compares it with neural networks trained for the same task, emphasizing the efficiency and accuracy of the proposed methods.

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How to fill out charge refinement problem

01

Gather the initial data regarding the system under study.

02

Identify the charge states of all relevant atoms in the structure.

03

Determine the reference points for electrostatic potential.

04

Use the appropriate software or computational methods to perform charge refinement.

05

Analyze the output results to ensure that charge distribution is physically meaningful.

06

Adjust parameters based on the results and re-run calculations if necessary.

07

Document the findings and methodology for transparency and reproducibility.

Who needs charge refinement problem?

01

Researchers in material science looking to optimize charge distribution.

02

Chemists studying molecular interactions and reactivity.

03

Physicists focused on electronic properties of materials.

04

Industry professionals in fields like battery technology or semiconductor manufacturing.

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