computational physics

Utilities for computational catalysis.

This repository contains all my notes and code related to my master's program in Computational Physics at the Physics Department of Aristotle University of Thessaloniki. This repository serves as a comprehensive compilation of my journey through the program, including detailed notes and code for each course. The materials here encompass a wide range of topics covered throughout my master's program, reflecting both the required tasks and my personal explorations beyond the curriculum.

A computational physics coursework repository of:

Non-linear ODE solvers, Lattice Boltzmann Method (LBM), Direct Simulation Monte Carlo (DSMC), Molecular Dynamics (MD)

Jupyter notebook of a mesoscale, particle-based solver mimicking fluid behavior at continuum. (Under Development)

Calculation of covariance of cosmological maps in the BINGO radio telescope pipeline.

In this project we implemented six time steppers to evolve the Schrödinger Equation wavefunction forwards in time. The system is acted upon by the application of a long infra red pulse. It is expected that the absorption of successive photons and a recollision with the parent substrate produces higher energy emission in form of multiples of the incident photon energy, a process known as High Harmonic Generation. It was first studied on atoms in the 2000s, and from the mid-to-late 2010s, the interest translated to solids, where new properties were discovered, namely a better scaling of the harmonic order population with the laser intensity.

A package for finding minimum energy path and transition state, for FHI-aims (https://fhi-aims.org/): This project aims to provide an all-in-one package for various flavours of the chain of states methods for finding the minimum energy path(MEP). Currently the nudged elastic band method (NEB), the string method, and the growing string method are included. Originally developed by Yingyu Yao ( https://github.com/yingyuyao/aimsChain )

Final project for the MSc course of Computational Physics held in 2021 by Prof. Francesco Pederiva at the University of Trento.

This project includes the solutions to the exercises assigned during the MSc Computational Physics course, held in 2021 by Prof. Francesco Pederiva at the University of Trento.

Compute the pair correlation of a configuration of particles using OpenCL on a GPU.