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Software

Density-functional theory codes

  • Vienna Ab initio Simulation Package (VASP)
  • Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization: Quantum-ESPRESSO package
  • All-electron full-potential linearised augmented-plane wave (FP-LAPW) "Electrons in k-space" Elk code
  • Density functional for molecules and three-dimensional periodic solids (DMol3) code
  • Octopus code for time-dependent density-functional theory (TD-DFT) calculations

Molecular dynamics codes

  • Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)
  • General Utility Lattice Program (GULP)

Structure visualization programs

  • Visualization for Electronic and Structural Analysis (VESTA) program
  • Graphical Display Interface for Structures (GDIS) program
  • p4vasp: Visualization GUI for the VASP code
  • Avogadro: An advanced molecule editor and visualizer

Other auxillary programs

  • GIBBS2: Quasi-harmonic Debye model for thermodynamics of solids.
  • ELectron Spectroscopy Analysis (ElSA): Program package allowing to calculate Near-Edge X-ray Absorption Fine Structure (NEXAFS) and X-ray Emission Spectra (XES) of bulk and surface materials within initial- and final-state one-electron approximations as well as in the framework of the Mahan-Nozieres-De Dominicis (MND) theory of the dynamical core-hole screening.
  • Sternheimer GW: Many-body perturbation theory without empty states
  • multiX: Program to calculate the energy levels of an atom in a crystal field defined by the charges and positions of its neighbours, and to plot the resulting XAS and RIXS spectra.
  • Phonopy and Phono3py: Python-based lattice dynamics and phonon analyzer.
  • Self Consistent Ab Initio Lattice Dynamical method (SCAILD; implemented in the scph code): A method for calculating temperature-dependent phonon spectra self-consistently from first principles.
  • Boltzmann Transport Properties II (BoltzTraP2): A modern implementation of the smoothed Fourier interpolation algorithm for electronic bands that can be used for the calculation of thermoelectric transport coefficients as functions of temperature and chemical potential in the rigid-band picture.
  • CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) is an efficient structure prediction method and it requires only chemical compositions for a given compound to predict stable or metastable structures at given external conditions. It can thus be used to predict/determine the crystal structure and design the multi-functional materials.
  • XtalOpt: Open-source evolutionary algorithm designed to predict crystal structures.
  • Site Occupancy Disorder (SOD) code: A package of programs and tools for modelling site-disordered solids.
  • Rigorous Investigation of Networks Generated using Simulations (RINGS): A Fortran90/MPI code developed to analyze the results of molecular dynamics simulations, using ring statistics to analyze connectivity.
  • GitHub is an incredibly powerful open source code collaboration/development platform and git repository manager. It makes it easier for developers to be developers: To work together, to solve challenging problems, to create the world’s most important technologies. MTG has a GitHub account too!
  • Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction (LOBSTER): A crystal orbital Hamilton population (COHP) that studies bonding and antibonding contributions to the band-structure energy, and shows the contribution of a specific chemical bond to the band energy. The integrated COHP also hints towards the bond strength of the chemical bond in question.
  • Z2Pack is a tool for calculating topological invariants. The method is based on tracking the evolution of hybrid Wannier functions, which is equivalent to the computation of the Wilson loop. Originally developed for calculating ℤ2 invariants, it is now also capable of calculating Chern numbers. Moreover, through the use of individual Chern numbers it can be used to identify any kind of topological phase.
  • WannierTools: Use tight binding model to get the surface states of slab systems or edge states of nanowire systems or just bulk bands. Especially usefull for topological novel systems, including topological insulator, Dirac semimetal, Weyl semimetal, nodal line systems, nodal chain systems, triple point systems and unknown topological systems.
  • NanoTCAD ViDES: A python module, which integrates the C and Fortran subroutines, to simulate nanoscale devices, through the self-consistent solution of the Poisson and the Schrodinger equations, by means of the Non-Equilibrium Green’s Function (NEGF) formalism.
  • PAOFLOW is a software tool to efficiently post-process standard first principles electronic structure plane-wave pseudopotential calculations to promptly compute from interpolated band structures and density-of-states several quantities that provide insight on transport, optical, magnetic and topological properties such as anomalous and spin Hall conductivity (AHC and SHC, respectively), magnetic circular dichroism, spin circular dichroism, and topological invariants. The methodology is based on the projection on pseudo-atomic orbitals (PAO).
  • AFLOWπ: A minimalist framework for high-throughput first principles calculations that it easy to install and operate. The key components involve robust data generation, real time feedback and error control, curation and archival of the data, and post-processing tools for analysis and visualization. This simplifies the process of managing large sets of calculations to determine band strucures, density-of-states, phonon dispersions, elastic properties, complex dielectric constants, diffusive transport coefficients.
Hardware

High-performance computing

The Materials Theory Group (MTG) has assess to the high-performance supercomputer Tachyon at the Korea Institute of Science and Technology Information Supercomputing Center (KISTI-KSC). Tachyon has been ranked 14th on TOP500 Nov. 2009, providing 307 TFlops Rpeak. The system is configured with 1,600 Sun X6275 blades (3,200 nodes) for 25,408 computing cores, and 1.7 PB of scratch disks with Sun JBODs and Lustre.
Our group also has assess to high performance supercomputing facilities in Australia, through a long-term, active collaboration with the Condensed Matter Theory (CMT) group [led by Prof. Catherine Stampfl] in the School of Physics, University of Sydney, Australia: NCI National Facility, Australia - hybrid Fujitsu Primergy and Lenovo NeXtScale cluster, Raijin

In addition, our group owns a small in-house InfiniBand connected Intel cluster of 34 nodes, making up a total of about 500 cores.
MATERIALS THEORY GROUP