DFTB+ general package for performing fast atomistic simulations
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Updated
May 28, 2024 - Fortran
DFTB+ general package for performing fast atomistic simulations
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
Basic programs for generating Slater-Koster files for the DFTB-method
Solution of Hartree-Fock equations within Pople's STO-3G basis set
A C++ library to compute the Wigner 3j- and 6j- symbols (with FORTRAN backend).
Real-time TDDFT for Quantum-Espresso
QuAcK: a software for emerging quantum electronic structure methods
QMC=Chem version 2
Fortran code for performing Landauer NEGF calculations using advanced electronic structure methods particularly parametric 2-RDM (NEGF-RDM) and multi-configuration pair density functional theory (NEGF-MCPDFT).
Gross-Pitajevskii equations solver in 2D through the Crank-Nicolson method with predictor-corrector. Realized in Fortran 95.
This program was done as an assignment in my graduate Computational Physics course at San Diego State University. It provides numerical and analytical solutions for the energies at a few different potentials. The infinite well, harmonic oscillator, and the Woods-Saxon potential.
This program was done as an assignment in my graduate Computational Physics course at San Diego State University. It solves the time-dependent Schrodinger equation within a box for two different scenarios, zero and harmonic_well potentials, using the Crank-Nicolson method.
A modern fortran version of gencl [under development]
Coupled-channels calculation for fusion reaction and quasi-elastic scattering with taking into account noncollective excitations.
RPMD and rate constant calculations on black-box potential energy surfaces
A parallel Fortran program for calculation of ro-vibrational energy levels and lifetimes of ABA-molecules.
A machine learning demonstration of neural network quantum states in Modern Fortran
A solver for Schrödinger equation, focusing on the particle in a box problem.
Undergraduate project to compute the wavefunction of a particle within a 3D Gaussian potential well
A modern fortran version of gencl [under development]
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