Software
Densityfunctional theory codes
 Vienna Ab initio Simulation Package (VASP)
 Quantum opEnSource Package for Research in Electronic Structure, Simulation, and Optimization: QuantumESPRESSO package
 Allelectron fullpotential linearised augmentedplane wave (FPLAPW) "Electrons in kspace" Elk code
 Density functional for molecules and threedimensional periodic solids (DMol^{3}) code
 Octopus code for timedependent densityfunctional theory (TDDFT) calculations
 Largescale Atomic/Molecular Massively Parallel Simulator (LAMMPS)
 General Utility Lattice Program (GULP)
 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
 GIBBS2: Quasiharmonic Debye model for thermodynamics of solids.
 ELectron Spectroscopy Analysis (ElSA): Program package allowing to calculate NearEdge Xray Absorption Fine Structure (NEXAFS) and Xray Emission Spectra (XES) of bulk and surface materials within initial and finalstate oneelectron approximations as well as in the framework of the MahanNozieresDe Dominicis (MND) theory of the dynamical corehole screening.
 Sternheimer GW: Manybody 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: Pythonbased lattice dynamics and phonon analyzer.
 Self Consistent Ab Initio Lattice Dynamical method (SCAILD; implemented in the scph code): A method for calculating temperaturedependent phonon spectra selfconsistently from first principles.
 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 multifunctional materials.
 XtalOpt: Opensource evolutionary algorithm designed to predict crystal structures.
 Site Occupancy Disorder (SOD) code: A package of programs and tools for modelling sitedisordered 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.
 GitLab is an incredibly powerful open source code collaboration platform, git repository manager, issue tracker and code reviewer.
 LocalOrbital Basis Suite Towards ElectronicStructure Reconstruction (LOBSTER): A crystal orbital Hamilton population (COHP) that studies bonding and antibonding contributions to the bandstructure 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 ℤ_{2} 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 selfconsistent solution of the Poisson and the Schrodinger equations, by means of the NonEquilibrium Green’s Function (NEGF) formalism.
 PAOFLOW is a software tool to efficiently postprocess standard first principles electronic structure planewave pseudopotential calculations to promptly compute from interpolated band structures and densityofstates 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 pseudoatomic orbitals (PAO).
 AFLOWπ: A minimalist framework for highthroughput 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 postprocessing tools for analysis and visualization. This simplifies the process of managing large sets of calculations to determine band strucures, densityofstates, phonon dispersions, elastic properties, complex dielectric constants, diffusive transport coefficients.
Hardware
Highperformance computing
Highperformance computing
The Materials Theory Group (MTG) has assess to the highperformance supercomputer Tachyon at the Korea Institute of Science and Technology Information Supercomputing Center (KISTIKSC). 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 longterm, 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 inhouse InfiniBand connected Intel cluster of 32 nodes, each containing 2 quad(hexa/deca)core Intel cpus (i.e. total of 448 cores).