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Quantum chemistry and solid state physics software package

Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

Open source stochastic quantum chemistry

Quantum Package : a programming environment for wave function methods

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

Openmolcas ⭐ 45

The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

Official mirror of Quantum ESPRESSO

Neci_stable ⭐ 38

Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.

Deprecated Quantum Espresso ⭐ 33

[DEPRECATED] Please use https://github.com/QEF/q-e instead

Quantum_package ⭐ 30

Set of quantum chemistry programs and libraries

Qe Gipaw ⭐ 28

QE-GIPAW for Quantum-Espresso (official repository)

Dmftwdft ⭐ 25

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

Qc2 Teaching ⭐ 23

Resources for teaching quantum chemistry courses in Bonn

A Fortran Library for Quantum Information Science

Python library to compute different properties of tight binding models

Unimovib ⭐ 18

a unified interface for molecular harmonic vibrational frequency calculations

Ce Tddft ⭐ 18

Real-time TDDFT for Quantum-Espresso

Massively parallel software for quantum chemistry calculations

QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine

Elvibrot Tnumtana ⭐ 10

General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels, intensities for floppy molecular system (ii) Wave-packet propagation with or witout time dependant Hamiltonian (iii) Quantum gate and optimal control.

A C++ linear algebra algebra focusing on tensor tree classes designed for quantum dynamics simulations and machine learning applications

eXternal OPTimizer for quantum chemistry

Torontonian Sampling ⭐ 8

This repository contains the source code used to produce the results presented in the paper "Classical benchmarking of Gaussian Boson Sampling on the Titan supercomputer".

systematic molecular fragmentation by annihilation

Hartree Fock ⭐ 7

Solution of Hartree-Fock equations within Pople's STO-3G basis set

A mirror of iqist from https://bitbucket.org/huangli712/iqist/

Q E Sirius ⭐ 6

SIRIUS-enabled Quantum ESPRESSO

Pathintegralgroundstate ⭐ 5

This is a Path Integral Ground State Monte Carlo code written in Fortran. It is intended to the description of 4He in three dimensions but it can be easily extended to any other homogeneous or trapped system in any dimensions

QFITLIB: A library to do multipole fitting in quantum chemistry codes

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