https://github.com/akimovlab/project_mlbp_excitonic

Science Score: 26.0%

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Low similarity (9.2%) to scientific vocabulary

Last synced: 9 months ago · JSON representation

Repository

Basic Info

Host: GitHub
Owner: AkimovLab
Language: Jupyter Notebook
Default Branch: main
Size: 83.1 MB

Statistics

Stars: 0
Watchers: 1
Forks: 1
Open Issues: 0
Releases: 0

Created about 1 year ago · Last pushed about 1 year ago

Metadata Files

Readme

Workflow Overview

This project — Excitonic Properties of Monolayer Black Phosphorus: Critical Role of Electronic Exchange —
follows a four-step workflow to analyze UV-Vis spectra, binding energies, and excitonic properties using hybrid functionals and TDDFT methods.

Step 1 — Geometry Optimization with PBE_sol

Optimize the initial crystal structure using the PBE_sol functional.

Input: CP2K optimize_type input file
Output: Optimized structure for use in Step 2

Step 2 — Re-optimization with Hybrid Functionals

Use the geometry from Step 1 as input and perform structure optimizations using various hybrid functionals (e.g., PBE0, B3LYP, CAM-B3LYP, etc.).

Purpose: Evaluate how the choice of functional influences structure-dependent electronic properties
Note: Since hybrid functional calculations may not converge easily, an initial-guess wavefunction (.wfn) file is used in the input to assist the SCF convergence process.

Step 3 — TDDFT Calculation (50 States)

Perform TDDFT (Time-Dependent Density Functional Theory) calculations on the structures from Step 2.

Note: TDDFT calculations also use an initial guess for improved SCF convergence.
Goal: Obtain excited-state information, including:
- UV-Vis absorption spectra
- Binding energy
- Sr index
- Natural Transition Orbital (NTO) contributions

Step 4 — Data Visualization

Use Multiwfn and Python scripts to visualize and analyze the results.

Generate spectrum_curve.txt and spectrum_line.txt for UV-Vis spectra
Plot binding energy based on the difference between the fundamental gap and optical gap
Analyze the correlation between Sr index, NTO contributions, and optical gap

Files: All raw spectral data are provided in UV_vis.tar.gz

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Owner

Name: AkimovLab
Login: AkimovLab
Kind: organization

Repositories: 6
Profile: https://github.com/AkimovLab

GitHub Events

Total

Release event: 1
Push event: 2
Pull request event: 2
Fork event: 1
Create event: 1

Last Year

Release event: 1
Push event: 2
Pull request event: 2
Fork event: 1
Create event: 1

Issues and Pull Requests

Last synced: 9 months ago

All Time

Total issues: 0
Total pull requests: 2
Average time to close issues: N/A
Average time to close pull requests: 3 days
Total issue authors: 0
Total pull request authors: 1
Average comments per issue: 0
Average comments per pull request: 0.0
Merged pull requests: 2
Bot issues: 0
Bot pull requests: 0

Past Year

Issues: 0
Pull requests: 2
Average time to close issues: N/A
Average time to close pull requests: 3 days
Issue authors: 0
Pull request authors: 1
Average comments per issue: 0
Average comments per pull request: 0.0
Merged pull requests: 2
Bot issues: 0
Bot pull requests: 0

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