Quantum Chemistry (QC) is a branch of science which uses quantum mechanics to
treat chemical and physical properties of compounds on atomic level.
In our laboratory, we use it to predict the structure of polycrystalline and nanocrystalline
materials and to interpret Raman and XANES spectra.
USEFUL LINKS
Wikipedia: Quantum chemistry.
PRACE  partnership for advanced computing in Europe.
Crystal  a computational tool for solid state chemistry and physics.
CRYSPLOT  an online weboriented tool to visualize computed properties of periodic systems.
Basis Set Exchange from EMSL.
Pseudopotentials, ECPs at UniStuttgart.
VASP  a package for performing abinitio quantummechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.
ABINIT  Density Functional Theory (DFT) using pseudopotentials and a planewave or wavelet basis.
QuantumEspresso  a code based on densityfunctional theory, plane waves, and pseudopotentials for electronicstructure calculations and materials modeling at the nanoscale.
BURAI  a GUI for QuantumEspresso.
QuantumVITAS  a Quantum Visual Interactive Toolkit for Abinitio Simulations based on QuantumEspresso.
Exciting  a fullpotential allelectron densityfunctionaltheory package implementing the families of linearized augmented planewave methods.
CASTEP  a firstprinciples code based on planewave basis set and pseudopotentials.
Wien2k  a firstprinciples code based on fullpotential (linearized) augmented planewave ((L)APW) + local orbitals (lo) method.
SIESTA  a code to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
LmtART  the fullpotential linearmuffintinorbital (FPLMTO) program to perform band structure, total energy and force calculations within the methods of density functional theory (DFT).
Elk  an allelectron fullpotential linearised augmentedplane wave (FPLAPW) code.
ORCA  an ab initio, DFT and semiempirical SCFMO package.
ASE  is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.
Quantum Mobile  a Virtual Machine for computational materials science.
Bilbao Crystallographic Server.
ISOTROPY  a software package which applies group theoretical methods to the analysis of phase transitions in crystalline solids.
FINDSYM  identifies the space group of a crystal, given the positions of the atoms in a unit cell.
USPEX  universal structure predictor.
CALYPSO  an efficient code for structure prediction.
CrGraph  visualization of computed properties (bands, DOS, charge density, electrostatic potential) for Crystal.
MolDraw  a program to display and manipulate molecular and crystalline structures.
XCrySDen  A crystalline and molecular structure visualisation program.
Jice  a Jmol Interface for Crystallographic and Electronic Properties.
Gabedit  a graphical user interface to computational chemistry packages like GamessUS, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess and QChem.
Ascalaph  a molecular modelling suite.
VESTA  a 3D visualization program for structural models and 3D grid data such as electron/nuclear densities.
Mercury  a comprehensive range of tools for 3D structure visualisation and the exploration of crystal packing.
VMD  a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3D graphics and builtin scripting.
POVRay  the Persistence of Vision Raytracer, a tool for producing highquality computer graphics.
DLFIND  a geometry optimiser for quantum chemical and QM/MM calculations.
Phonopy  an open source phonon analyzer.
ASE  Atomic Simulation Environment.
Quantum Wise  simulation software for nanoscience.
Tilde  distributed database of physicochemical properties calculated ab initio (use Firefox !).
ToposPro  a program package for comprehensive analysis of geometrical and topological properties of periodic structures (crystals, networks, tilings).
MaterialsCloud  useful tools for computational materials science.
ETSF  European Theoretical Spectroscopy Facility.
Materials Project  searchable materials database at Lawrence Berkeley National Laboratory.
NOMAD Repository.
PSIK  a Europebased, worldwide network of researchers working on the advancement of firstprinciples computational materials science.
