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Dr. Lars Goerigk
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Name: Dr. Lars Goerigk
Diploma / M.Sc degree: Westfälische Wilhelms-Universität Münster, Germany
(April 2008)
PhD Project: Development and Evaluation of new DFT methods
Abstract of Research Project
Kohn-Sham Density Functional Theory (KS-DFT) has emerged as the 'work-horse'
in modern quantum chemistry.
As the 'true' density functional is unknown, it is even nowadays a challenging task to derive adequate approximations to it.
One lack of current density functionals is, though, that they are not equally well applicable to different kinds of chemical/physical problems and systems.
This PhD thesis aims at the development of new density functionals that combine accuracy and a broad applicability with efficiency and low computational costs.
Publications
L. Goerigk, S. Grimme
Double-Hybrid Density Functionals Provide a Balanced Description of Excited 1La and 1Lb States in Polycyclic Aromatic Hydrocarbons
J. Chem. Theory Comput. 7 (2011), 3272-3277.
S. Grimme, S. Ehrlich, L. Goerigk
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
J. Comput. Chem. (2011), 1456–1465.
L. Goerigk, S. Grimme
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics and noncovalent interactions
Phys. Chem. Chem. Phys. 13 (2011), 6670-6688.
L. Goerigk, S. Grimme
Efficient and accurate double-hybrid-meta-GGA density functionals - evaluation with the extended GMTKN30 database for general main group thermochemistry, kinetics, and noncovalent interactions
J. Chem. Theory Comput. 7 (2011), 291-309.
L. Goerigk, S. Grimme
Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes
J. Chem. Phys. 132 (2010), 184103.
L. Goerigk, S. Grimme
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta)GGA Density Functionals
J. Chem. Theory Comput. 6 (2010), 107-126.
S. Grimme, H. Kruse, L. Goerigk, G. Erker
The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited
Angew. Chem. Int. Ed. 49 (2010), 1402-1405.
Neue Einblicke in den Mechanismus der Diwasserstoff-Aktivierung durch frustrierte Lewis-Paare
Angew. Chem. 122 (2010), 1444-1447.
D. C. Graham, A. S. Menon, L. Goerigk, S. Grimme, L. Radom
Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional
Theory J. Phys. Chem. A. 113 (2009), 9861–9873.
L. Goerigk, J. Moellmann, S. Grimme
Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
Phys. Chem. Chem. Phys. 11 (2009), 4611-4620.
L. Goerigk, S. Grimme
Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory
J. Phys. Chem. A. 113 (2009), 767-776.
L. Goerigk, S. Grimme
Quantum Chemical Investigation of Exciton Coupling: Super-Molecular Calculations of a Merocyanine Dimer Aggregate
Chem. Phys. Chem.9 (2008), 2467-2470.
Lars Goerigk
eMail: Lars Goerigk