I am a physicist with a background in Condensed Matter Physics, interested in computational approaches to scientific and physical problems.
My work and learning interests include Density Functional Theory (DFT), computational physics, nanomaterials, molecular simulation, numerical methods, and scientific programming.
- Computational Physics
- Condensed Matter Physics
- Density Functional Theory (DFT)
- Nanomaterials and Nanostructures
- Molecular Modeling and Simulation
- Electronic Structure Calculations
- Scientific Computing
- Numerical Methods
- Computational Chemistry
- Machine Learning for Scientific Applications
- Python
- Fortran
- Density Functional Theory (DFT)
- Numerical Integration
- Ordinary Differential Equations (ODEs)
- Runge–Kutta Methods
- Taylor Methods
- Monte Carlo Methods
- Numerical Linear Algebra
- Finite-Difference Methods
- Statistical Analysis
- Scientific Data Processing
Mashhoun, S., & Tavahodi, A. (2024) Boron nitride nanotubes as carriers of genistein for multitherapeutic cancer treatment: A DFT study of electronic and solubility properties.
Published in Frontiers in Nanotechnology, 6, 1483044.
The study investigated boron nitride nanotubes (BNNTs) and their potential application as carriers for genistein using density functional theory.
Methods included:
- DFT calculations
- Electronic structure analysis
- Fe-doped BNNTs
- Molecular adsorption
- Solubility-related analysis
- Mulliken and Hirshfeld charge analysis
- Fukui function analysis
- Transition-state calculations
- Release kinetics
📄 DOI: https://doi.org/10.3389/fnano.2024.1483044
A collection of Fortran programs focused on numerical methods, scientific computing, and computational physics.
Topics include:
- Matrix operations
- Numerical integration
- Ordinary differential equations
- Runge–Kutta methods
- Taylor methods
- Monte Carlo integration
- Potential and field simulations
- Numerical algorithms
Repository: https://github.com/alitavahodi/Fortran
A collection of Python exercises and scientific-computing projects covering programming fundamentals, numerical computation, and scientific data processing.
Repository: https://github.com/alitavahodi/Python
Computational materials-science workflows and supporting files related to DFT calculations and the study of BNNT-based molecular systems.
Repository: https://github.com/alitavahodi/Dmol3_materials-studio-setting
M.Sc. — Condensed Matter Physics
B.Sc. — Physics
My academic interests are centered on the application of computational and numerical techniques to problems in physics and materials science.
I am currently expanding my skills in:
- Machine Learning
- Scientific Python
- Computational Modeling
- Data Analysis
- Advanced Numerical Methods
- Computational Materials Science
- GitHub: https://github.com/alitavahodi
- Research: DFT | Computational Physics | Nanomaterials
- Interests: Scientific Computing | Molecular Simulation | Machine Learning
I am particularly interested in research opportunities that combine:
Physics + Computational Modeling + Scientific Programming + Materials Science
with the goal of applying computational methods to complex scientific problems.
⭐ Feel free to explore my repositories and research projects.