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Theoretical Methods and Heterogeneous Reactions

The great advantage of high level ab-initio methods like from Coupled Cluster theory is that they can be improved systematically within a hierarchy of methods, their limitations are well known and often indications can be found if the methods break down. Furthermore, at levels of theory like CCSD(T) or better results for molecular properties fall within the experimental error bars. Besides the high accuracy of the results, these methods can be used as black box tools that require little knowledge on the system in advance.

All these benefits come at a price - computational time. Traditionally, high-level ab-initio calculations were only feasible for small systems and these methods could only be applied for benchmark studies in order to estimate the errors more cost-efficient methods another approach are various further approximations that reduce the computational effort of these methods. With the development of local correlation methods this has changed dramatically, and using modern approximations, high level calculations can be carried out routinely for systems that before could only be treated at the DFT level of theory.

However, if the exact limit of solving the Schrödinger equation is the goal, local correlation methods are of little help, as they do reduce the computational cost with system size for methods like CCSD or CCSD(T) but do not offer a solution for the systematic improvement of the correlation treatment towards FCI. While methods like FCI-MC or DMRG offer solutions to this problem, a robust, accurate and affordable solution is yet to be found.

Alexander A. Auer

Prof. Dr. Alexander A. Auer

seit 2018
Gruppenleiter am Max-Planck-Institut für Kohlenforschung
2011-2017
Gruppenleiter am MPI für Bioanorganische Chemie; heute: MPI CEC
2010
Honorarprofessor, TU Chemnitz
2009-2011
Gruppenleiter am MPI für Eisenforschung
2004-2009
Junior-Professor an der TU Chemnitz
2003
Postdoc an der University of Waterloo, Canada
2002
Postdoc an der Princeton University, USA
2002
PhD Universität Mainz
1999
Gaststudent, PhD Universität Oslo, Norwegen
1998
Diplom, Universität Köln
1993
Chemie-Studium an der Universität Köln

Forschungsthemen

Method development - new algorithms and approximations for post HF Methods

Method development - new algorithms and approximations for post HF Methods

The great advantage of high level ab-initio methods like from Coupled Cluster theory is that they can be improved systematically within a hierarchy of methods, their limitations are well known and often indications can be found if the methods break down. Furthermore, at levels of theory like CCSD(T) or better results for molecular properties fall within the experimental error bars. Besides the high accuracy of the results, these methods can be used as black box tools that require little knowledge on the system in advance.

All these benefits come at a price - computational time. Traditionally, high-level ab-initio calculations were only feasible for small systems and these methods could only be applied for benchmark studies in order to estimate the errors more cost-efficient methods another approach are various further approximations that reduce the computational effort of these methods. With the development of local correlation methods this has changed dramatically, and using modern approximations, high level calculations can be carried out routinely for systems that before could only be treated at the DFT level of theory.

However, if the exact limit of solving the Schrödinger equation is the goal, local correlation methods are of little help, as they do reduce the computational cost with system size for methods like CCSD or CCSD(T) but do not offer a solution for the systematic improvement of the correlation treatment towards FCI. While methods like FCI-MC or DMRG offer solutions to this problem, a robust, accurate and affordable solution is yet to be found.

 

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  • Prof. Dr. Alexander A. Auer

    Prof. Dr. Auer, Alexander A.

    +49 (0)208 306 - 3581

     

  • Dr. Małgorzata Ewa Krasowska

    Dr. Krasowska, Małgorzata Ewa

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    Dr. Poidevin, Corentin

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    Dr. Pototschnik, Johann Valentin

     

  •  Georgi Lazarov Stoychev

    Stoychev, Georgi Lazarov

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  • Dr. Jonathon Eric Vandezande

    Dr. Vandezande, Jonathon Eric

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