研究领域

Theoretical Chemistry

We are working on the development of generally applicable new density functionals that are based on wave-function methods but in which the favourable scaling behaviour of standard DFT is conserved. This will require the combination of the method with fast numerical algorithms to extend the applicability to large systems. A first step in this direction has already been made by introducing a new orbital-dependent exchange-correlation functional derived from the fluctuation-dissipation formula with exact Kohn-Sham exchange.

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" The role of orbital transformations in coupled-pair functionals " &C. Kollmar and A. Heßelmann &Theo. Chem. Acc. 127 (2010) 311. " On the accuracy of DFT-SAPT, MP2, SCS-MP2, MP2C, and DFT+Disp methods for the interaction energies of endohedral complexes of the C60 fullerene with a rare gas atom " &A. Heßelmann and T. Korona &Phys. Chem. Chem. Phys. 13 (2011) 73. " Efficient exact-exchange TDDFT methods and their relation to TDHF " &A. Heßelmann and A. Görling &J. Chem. Phys. 134 (2011) 034120. " Correct Description of the Bond Dissociation Limit without Breaking Spin Symmetry by a Random-Phase-Approximation Correlation Functional " &A. Heßelmann and A. Görling &Phys. Rev. Lett. 106 (2011) 093001. " Third-order corrections to random-phase approximation correlation energies " &A. Heßelmann &J. Chem. Phys. 134 (2011) 204107. " Random-phase approximation correlation methods for molecules and solids " &A. Heßelmann and A. Görling &Mol. Phys. 109 (2011) 2473. " Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions " &A. Heßelmann &J. Phys. Chem. A 115 (2011) 11321. " Long-range correlation energies from frequency-dependent weighted exchange-hole dipole polarisabilities " &A. Heßelmann &J. Chem. Phys. 136 (2012) 014104. " Resolution of identity approach for the Kohn-Sham correlation energy within the exact-exchange random-phase approximation " &P. Bleiziffer, A. Heßelmann and A. Görling &J. Chem. Phys. 136 (2012) 134102. " Random-phase-approximation correlation method including exchange interactions " &A. Heßelmann &Phys. Rev. A 85 (2012) 012517. " Assessment of a nonlocal correction scheme to semilocal density functional theory methods " &A. Heßelmann &J. Chem. Theory Comput. 9 (2013) 273. " Directional Noncovalent Interactions: Repulsion and Dispersion " &A. El Kerdawy, J. S. Murray, P. Politzer, P. Bleiziffer, A. Heßelmann, A. Görling and T. Clark &J. Chem. Theory Comput. 9 (2013) 2264. " Polarisabilities and dispersion coefficients from the weighted exchange-hole model " &A. Heßelmann &Mol. Phys. 111 (2013) 1249. " Efficient self-consistent treatment of electron correlation within the random phase approximation " &P. Bleiziffer, A. Heßelmann and A. Görling &J. Chem. Phys. 139 (2013) 084113. " On the Short-Range Behavior of Correlated Pair Functions from the Adiabatic-Connection Fluctuation-Dissipation Theorem of Density-Functional Theory " &A. Heßelmann and A. Görling &J. Chem. Theory Comput. 9 (2013) 4382. " Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory " &P. Bleiziffer, A. Heßelmann, C. J. Umrigar and A. Görling &Phys. Rev. A 88 (2013) 042513. " Zufallsphasennäherung: der Herr der Ringe in der Quantenchemie " &A. Heßelmann &Nachrichten aus der Chemie, Trendberichte 2013 62 (2014) 322. " Intermolecular symmetry-adapted perturbation theory study of large organic complexes " &A. Heßelmann and T. Korona &J. Chem. Phys. 141 (2014) 094107. " The Ring and Exchange-Ring Approximations based on Kohn-Sham Reference States " &A. Heßelmann &Top. Curr. Chem. (Density Functionals: Thermochemistry), Editor: Erin R. Johnson (2014). " Molecular excitation energies from time-dependent density functional theory employing random-phase approximation Hessians with exact exchange " &A. Heßelmann &J. Chem. Theory Comput. (2015) accepted .&