aromanro / VQMCMoleculeView external linksLinks
Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach
☆15Dec 31, 2025Updated last month
Alternatives and similar repositories for VQMCMolecule
Users that are interested in VQMCMolecule are comparing it to the libraries listed below
Sorting:
- Solving Poisson equation using a spectral method, also introducing VTK which will probably be used for other projects☆16Dec 31, 2025Updated last month
- 2D Fourier Transform of Nuclear Magnetic Resonance Imaging raw data, 3D visualization with VTK☆20Dec 30, 2025Updated last month
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated last month
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated last month
- Competitive Lotka–Volterra equations, solved using Runge-Kutta methods. Four dimensional system.☆12Dec 31, 2025Updated last month
- Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK☆25Dec 31, 2025Updated last month
- Electric field lines and equipotentials using Runge-Kutta methods, including adaptive ones☆27Dec 29, 2025Updated last month
- A simple Density Matrix Renormalization Group program☆16Dec 29, 2025Updated last month
- Density Functional Theory in real space, for atoms, LDA and LSDA☆30Dec 31, 2025Updated last month
- A program implementing event driven molecular dynamics for hard smooth spheres, using OpenGL for displaying☆24Dec 29, 2025Updated last month
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- Calculating paramagnetic NMR effects in proteins☆10May 20, 2022Updated 3 years ago
- A simple program implementing the numerical renormalization group☆22Dec 29, 2025Updated last month
- Schrodinger-Poisson solver in 1D in the conduction band☆12Jan 2, 2022Updated 4 years ago
- ☆11Jan 5, 2022Updated 4 years ago
- A solar system simulator with Verlet, using OpenGL for displaying.☆65Dec 29, 2025Updated last month
- Quantum Monte Carlo methods for Ising model☆27Mar 3, 2021Updated 4 years ago
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆12Oct 7, 2019Updated 6 years ago
- C++ implementation of the DMRG algorithm for teaching purposes☆12Mar 10, 2013Updated 12 years ago
- A 2D Lattice Boltzmann program☆55Dec 30, 2025Updated last month
- A program implementing Metropolis Monte Carlo for the 2D square-lattice Ising model and the spin block renormalization☆32Dec 29, 2025Updated last month
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 3 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated last month
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆15Oct 6, 2022Updated 3 years ago
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆68Dec 29, 2025Updated last month
- Modules in Matlab to implement the Numerical Renormalization Group technique.☆17Oct 1, 2020Updated 5 years ago
- Electronegativity equilibration model for atomic partial charges☆22Nov 10, 2025Updated 3 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated last year
- Technical software application for creating tight-binding Hamiltonian from DFT results☆21Aug 5, 2023Updated 2 years ago
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆19Aug 2, 2023Updated 2 years ago
- Computes the electronic band structure of bulk ZB semiconductor with k.p models WITH STRAIN☆16Apr 1, 2021Updated 4 years ago
- A Schrödinger-Poisson solver for 2D materials with 1D interfaces (wires)☆21Jan 24, 2022Updated 4 years ago
- Computes the electronic band structure of Zinc Blende semiconductor☆15Jan 4, 2022Updated 4 years ago
- A simple and efficient StringFormatter that supports named parameters (with a twist)☆19Apr 29, 2021Updated 4 years ago
- Neat java scripts (!not javascript) to generate arbitrary data for various sample databases (hr schema, classicmodels, etc.)☆17Feb 19, 2021Updated 4 years ago
- Quantum Chemistry is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew …☆22Dec 16, 2022Updated 3 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Dec 8, 2022Updated 3 years ago