Departamento de Química     |     http://quimica.cinvestav.mx
Entrar   |   18 / 11 / 2017


Dr. Köster M. Andreas


Ph.D.(Chemistry):
University of Hannover, 1992

Postdoc:
University of Montreal, 1993/94


Tel: 5747-3910
Fax: 57 47 33 89
akoster@cinvestav.mx

Research at a Glance

  • Understanding chemical and biological reactions from their molecular foundation complements the practice of modern technology. In answering the most basic questions about chemical reactions, theoretical chemists import methods and concepts from the physical and mathematical science. This approach develops an understanding of chemistry and biology from the principles of physics. During the past decade the application range of theoretical chemistry has been dramatically increased. The main reason for the phenomenal growth of this research area are the development of new algorithms and the increased availability of computational power.
     
  • The research group of Andreas M. Köster focus on the development of density functional theory (DFT) methods and their applications to problems in molecular science and material research. Closed collaboration with experimental chemists and physicists ensure the continuous exchange of experimental and theoretical observations. The current research activities are in the fields of cluster research, nanotechnology and catalysis.
SoftwareResearch groupPublicationResearch topicsCoursesgroup photo

deMon (density of Montréal) is a software package for density functional theory (DFT) [1-3] 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 [4-6]. Some of the features of the deMon package are:

  • Variational fitting of the Coulomb potential
  • Geometry optimization and transition state search
  • Molecular dynamic simulations (MD)
  • Time-dependent DFT (TD-DFT)
  • Calculation of properties like polarizabilities, hyperpolarizabilities, NMR, IR and Raman spectra and intensities, thermodynamic data
  • Parallelized code (MPI)
  • Interfaces for visualization software (Molden, Molekel, Vu)
  • Portability to various computer platforms and operating systems

For further details concerning theory, implementation and program features click here

Av. Instituto Politécnico Nacional 2508, Col. San Pedro Zacatenco, 
Delegación Gustavo A. Madero, México D.F. Código Postal 07360
Apartado Postal: 14-740, 07000 México, D.F. - Ver ubicación
Tel: +52 (55) 5747 3800