NaveenKaliannan / EwaldSummation
Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems
☆17Updated 7 years ago
Alternatives and similar repositories for EwaldSummation:
Users that are interested in EwaldSummation are comparing it to the libraries listed below
- ☆31Updated 4 years ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 7 months ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 6 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated last week
- The future of Packmol☆31Updated this week
- Jupyter notebook for an introduction to atomic-scale machine learning class☆13Updated last year
- Tool for finding atomic environments in crystal structures☆21Updated 10 months ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 2 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 2 months ago
- Many-body dispersion library☆54Updated 7 months ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 months ago
- ☆30Updated last year
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 8 months ago
- Tools to interface ChIMES with various external codes.☆22Updated 8 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated 3 weeks ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 5 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 3 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 5 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- ☆52Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 11 months ago
- optking: A molecular geometry optimization program☆23Updated 2 months ago