Quantum Chemistry



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.




Example: "Ab Initio Study of the Electronic and Atomic Structure of the Wolframite-Type ZnWO4"
    (from A. Kalinko, A. Kuzmin and R.A. Evarestov, Solid State Commun. 149 (2009) 425-428. )

Crystalline Structure of monoclinic ZnWO4 Energy band dispersions and partial density of states Difference electron charge density maps





USEFUL LINKS

  • Crystal - a computational tool for solid state chemistry and physics.
  • Basis Set Exchange from EMSL.
  • Pseudopotentials, ECPs at Uni-Stuttgart.


  • VASP - A package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.
  • ABINIT - Density Functional Theory (DFT) using pseudopotentials and a planewave or wavelet basis.
  • Quantum-Espresso - a code based on density-functional theory, plane waves, and pseudopotentials for electronic-structure calculations and materials modeling at the nanoscale.
  • CASTEP - a first-principles code based on plane-wave basis set and pseudopotentials.
  • Wien2k - a first-principles code based on full-potential (linearized) augmented plane-wave ((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 full-potential linear-muffin-tin-orbital (FP-LMTO) program to perform band structure, total energy and force calculations within the methods of density functional theory (DFT).
  • Elk - an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code.


  • 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.



  • 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.
  • J-ice - A Jmol Interface for Crystallographic and Electronic Properties.


  • VESTA - a 3D visualization program for structural models and 3D grid data such as electron/nuclear densities.
  • VMD - a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.
  • POV-Ray - The Persistence of Vision Raytracer, a tool for producing high-quality computer graphics.


  • DL-FIND - a geometry optimiser for quantum chemical and QM/MM calculations.
  • Phonopy - an open source phonon analyzer.
  • ASE - Atomic Simulation Environment.
  • Tilde - distributed database of physico-chemical properties calculated ab initio (use Firefox !).
  • ToposPro - a program package for comprehensive analysis of geometrical and topological properties of periodic structures (crystals, networks, tilings).



  • ETSF - European Theoretical Spectroscopy Facility.
  • Atomistic Simulation of Inorganic Solids.







  • This page is maintained by Alexei Kuzmin (a.kuzmin@cfi.lu.lv).