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2018fall_275

Mathematical Introduction to Electronic Structure Theory

adaptive-planewave-method-for-linear-problem

aero-matlab

My matlab homework files

atoms.jl

Julia codes for molecular simulations

computational-fluid-mechanics

Codes for various problems solved using Finite Difference Method and Finite Volume Method.

dftk.jl

Density-functional toolkit

dg

finite_difference_schrodinger

Calculates the wavefunction of a single particle in a finite potential

gw-approximation

Reference implementation of GW

integrals.jl

A Julia package to compute QC integrals over Gaussian type orbitals.

julia_learner

numdiff

TMA4212

numerical-methods-pdes

Jupyter notebook class notes for Numerical Methods for PDEs

numerical-pde

Contains all the MATLAB Code written in Numerical Methods for PDE

numerical_algebra

partial-differential-equations

Parabolic PDEs numerical resolution

poisson-finite-difference

Matlab example code for solution of Poisson Equations with Neumann and Dirichlet Boundary Conditions

poisson_fdm_multigrid

Poisson equation solver with finite difference method and multigrid

pwdft.jl

Plane wave density functional theory using Julia programming language

pyqint

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

pyscf

Python module for quantum chemistry

python_leaner

just for test

stability-and-numerical-effect-of-finite-difference-method

This contains a Matlab code to investigate the stability and numerical effect of four finite difference scheme: upwind scheme, Lax-Friedrichs Scheme, Lax-Wendroff Scheme and Modified Upwind Scheme

xtp

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems