Software

Below is a compendium of software projects with contributions by members of the Quantum Simulations Group. Download links are included when available.

USER-EPH: Electron-Ion Interaction and Electronic Stopping

LAMMPS extension (LAMMPS "fix") that generalizes the two-temperature model to include electron-phonon coupling to capture electron-ion interactions and electronic stopping in materials. The theory behind this extension is designed to represent cascades, laser heating and equilibration and study energy transport with realistic electronic stopping power and electron-phonon coupling. The theory is developed in the papers "Langevin dynamics with spatial correlations as a model for electron-phonon coupling" (https://dx.doi.org/10.1103/PhysRevLett.120.185501) and "Electron-phonon interaction within classical molecular dynamics" (https://link.aps.org/doi/10.1103/PhysRevB.94.024305).

Contact(s): Artur Tamm, Alfredo Correa
Link to USER-EPH on GitHub

X-ray Absorption/Emission/Circular Dichroism

Patches for vasp versions 4.6 and 5 to compute X-ray absorption, emission, and circular dichroism spectra using the projector augmented wave (PAW) method.

Contact(s): Vince Lordi
Link

TopoMS

TopoMS is a computational tool for detailed topological analysis of molecular and condensed matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules (also known as Bader analysis), as well as the complete molecular graph. With roots in techniques from computational topology, and using a shared-memory parallel approach, TopoMS provides scalable, numerically robust, and topologically consistent analysis.

Contact(s): Harsh Bhatia
Link to TopoMS on GitHub

TrajectoryExplorer

TrajectoryExplorer is an interactive tool to enable the exploration of atomic trajectories and corresponding statistics in molecular systems. TrajectoryExplorer presents a GUI, based on Qt, to explore statistically important time-scales in atomic motion and the corresponding molecular behavior, which can lead to insights into diffusive and other dynamical properties. It also allows investigation of uncertainty in trajectory data as well as its visual representation -- in real-time -- to enable a more detailed and informative exploration.

Contact(s): Harsh Bhatia
Link to TrajectoryExplorer on GitHub

DGDFT: Discontinuous Galerkin Method for Density Functional Theory

Discontinuous methods for accurate, massively parallel quantum molecular dynamics

Contact(s): John Pask, Vince Lordi
DGDFT Homepage

QMCPACK

Our group actively contributes to the QMCPACK open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids.

Contact(s): Miguel Morales
QMCPACK Homepage

Qball (qb@ll)

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code originally by Francois Gygi.

Contact(s): Erik Draeger, Alfredo Correa
Link to Qball on GitHub

CorrelatePro

Package for efficient analysis of molecular dynamics trajectories, including correlation functions, spectra, and associated analyses.

Contact(s): Vince Lordi
Link

PercolatePro

Percolation analysis on generalized lattices, including weighted connectivity. Kinetic Monte Carlo simulations of transport and recombination processes on percolation paths of connected lattice networks.

Contact(s): Vince Lordi
Link

MGmol

Real-space (Finite Difference) First-Principles Molecular Dynamics code. MGmol is a scalable O(N) first-principles molecular dynamics code that is capable of performing large-scale electronic structure calculations and molecular dynamics simulations of atomistic systems.

Contact(s): Jean-Luc Fattebert (ORNL), Tadashi Ogitsu
Link to MGmol on GitHub