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Theoretical Methods

  • Density-Functional based methods:

    • The Heine group cooperates with Software for Chemistry & Materials, Amsterdam, a spin-off company from Vrije Universiteit Amsterdam. This company develops and sells the ADF Modelling Suite, which contains the Amsterdam Denisty Functional (ADF). The Heine group takes for example part in development and implementation of the DFTB method (Density Functional Tight-Binding). This method allows fast computation of big systems. In DFTB, pre-calculated parameters are used and interactions with next-neighbors of each atom are considered. Long-range interactions are approximated via empirical dispersion energies.

    • deMon2k

      deMon (density of Montréal)is a software package for density functional theory (DFT) calculations. It uses the linear combination of Gaussian-type orbital (LCGTO) approach for the self-consistent solution of the Kohn-Sham (KS) DFT equations. The calculation of the four-center electron repulsion integrals is avoided by introducing an auxiliary function basis for the variational fitting of the Coulomb potential.

      [1]deMon2K 2.3: A.M. Koster, P. Calaminici, M.E. Casida, V.D. Dominguez, Flores-Moreno, G. Geudtner, A. Goursot, T. Heine, A. Ipatov, F. Janetzko, J.M. del Campo, J.U. Reveles, A. Vela, B. Zuniga and D.R. Salahub, deMon2k, Version 2, The deMon developers, Cinvestav, Mexico City (2006).

    • SIESTA

      SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods.

      [1]J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón and D. Sánchez-Portal, J. Phys. Cond. Matt. 14, 2745, (2002).

    • DFTB

      A density functional-based tight binding method for calculations of structure and electronic structure of large molecules, clusters, and solids is presented. The method is based on a second-order expansion of the density functional total energy with respect to charge density and spin density fluctuations.
      As a two-center approach within a minimal basis LCAO representation of the Kohn-Sham orbitals, it combines computational efficiency with high reliability.

      [1]D. Porezag, Th. Frauenheim, Th. Köhler, G. Seifert und R. Kaschner:
      "Construction of tight-bindinglike potentials on the basis of density-functional theory: application to carbon" Phys. Rev. B51, 12947 (1995).
      [2] G. Seifert, D. Porezag und Th. Frauenheim:
      "Calculations of the Electronic Structure, Structure and Dynamics of Molecules, Cluster and Solids with a simplified LCAO-DFT-LDA Method" Int. J. Quant. Chem. 58, 185 (1996).
      [3]M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai und G. Seifert:
      "Selfconsistent-charge density-functional tight-binding Method for Simulations of Complex Materials Properties" Phys. Rev. B58, 7260 (1998).

    • VASP, CP2k, QuantumEspresso, Gaussian

    • CPQLDFT, a software that allows to calculate adsorption of gas molecules on porous nano materials, which was developed by T. Heine and collaborators (C. Walther et al., J. Chem. Phys. 139 (2013), 034110).

  • Quantum Molecular Dynamics

    Born-Oppenheimer quantum molecular dynamics (implemented in the above methods) utilising various thermostats, a variety of thermodynamic ensembles (NVE, NVT, NPT, ...) for the cacluation of dynamic effects and spectra of molecules (also in solution), defect relaxation and/or propagation, transport properties, ...

  • Nudged Elastic Band (NEB) method for transition state searches



Antje Völkel
Tel.: +49 (0) 351 463 34467
E-Mail: Antje.Voelkel (at) tu-dresden.de

Bergstraße 66c
Raum 106a

TU Dresden
Fakultät Chemie und Lebensmittelchemie
Professur für Theoretische Chemie
01062 Dresden

TU Dresden
Fakultät Chemie und Lebensmittelchemie
Professur für Theoretische Chemie
Bergstraße 66c
01062 Dresden