Publications

Veröffentlichungen in Fachzeitschriften

  1. Molecular properties from coupled-cluster Brueckner orbitals“;
    A. Heßelmann and G. Jansen;
    Chem. Phys. Lett. 315 (1999) 248 – 256.
  2. First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals“;
    A. Heßelmann and G. Jansen;
    J. Chem. Phys. 112 (2000) 6949 – 6952.
  3. Comment on: Using Kohn-Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions“;
    G. Jansen and A. Heßelmann;
    J. Phys. Chem. A 105 (2001) 11156 – 11157.
  4. First-order intermolecular interaction energies from Kohn-Sham orbitals“;
    A. Heßelmann and G. Jansen;
    Chem. Phys. Lett. 357 (2002) 464 – 470.
  5. Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory“;
    A. Heßelmann and G. Jansen;
    Chem. Phys. Lett. 362 (2002) 319 – 325.
  6. Intermolecular dispersion energies from time-dependent density functional theory“;
    A. Heßelmann and G. Jansen;
    Chem. Phys. Lett. 367 (2003) 778 – 784.
  7. The Helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange-correlation potential“;
    A. Heßelmann and G. Jansen;
    Phys. Chem. Chem. Phys. 5 (2003) 5010 – 5014.
  8. Density-functional theory – symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
    A. Heßelmann, G. Jansen and M. Schütz;
    J. Chem. Phys. 122 (2005) 014103.
  9. New CO-CO interaction potential tested by rovibrational calculations
    G. W. M. Vissers, A. Heßelmann, G. Jansen, P. E. S. Wormer and A. van der Avoird
    J. Chem. Phys. 122 (2005) 054306.
  10. Local correlation potentials from Brueckner coupled-cluster theory
    A. Heßelmann
    J. Chem. Phys. 122 (2005) 244108.
  11. Efficient exact exchange approximations in density functional theory
    A. Heßelmann and F. Manby
    J. Chem. Phys. 123 (2005) 164116.
  12. Investigation of a localised second-order Brueckner correlation method
    A. Heßelmann
    Phys. Chem. Chem. Phys. 8 (2006) 563.
  13. Interaction energy contributions of H-bonded and stacked structures of the AT and GC DNA base pairs from the combined density functional theory and intermolecular perturbation theory approach
    A. Heßelmann, G. Jansen and M. Schütz;
    J. Am. Chem. Soc. 128 (2006) 11730-11731.
  14. A self-contained and portable density functional theory library for use in Ab Initio quantum chemistry programs
    P. Salek and A. Heßelmann
    J. Comp. Chem. 28 (2007) 2569 . A link to the DFT library on Pawels page:\ funclib.
  15. Relation between exchange-only optimized potential and Kohn-Sham methods with finite basis sets; solution of a paradox
    A. Görling, A. Heßelmann, M. Jones and M. Levy
    J. Chem. Phys. 128 (2008) 104104
  16. Numerically stable optimized effective potential method with balanced Gaussian basis sets
    A. Heßelmann, A. Götz, F. Della Sala and A. Görling
    J. Chem. Phys. 127 (2007) 054102
  17. Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach
    A. Fiethen, G. Jansen, A. Heßelmann and M. Schütz
    J. Am. Chem. Soc. 130 (2008) 1802.
  18. Static and Frequency-Dependent Dipole-Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study
    R. Bast, A. Heßelmann, P. Salek, T. Helgaker and T. Saue
    Chem. Phys. Chem. 9 (2008) 445.
  19. Comparison between optimized effective potential and Kohn-Sham methods
    A. Heßelmann and A. Görling
    Chem. Phys. Lett. 455 (2008) 110
  20. Improved supermolecular second order Møller-Plesset intermolecular interaction energies using time-dependent density functional response theory
    A. Heßelmann
    J. Chem. Phys. 128 (2008) 144112.
  21. Derivation of the dispersion energy as an explicit density- and exchange-hole functional
    A. Heßelmann
    J. Chem. Phys. 130 (2009) 084104.
  22. Qualitatively Correct Charge-Transfer Excitation Energies in HeH+ by Time-Dependent Density-Functional Theory Due to Exact Exchange Kohn-Sham Eigenvalue Differences
    T. Gimon, A. Ipatov, A. Heßelmann and A. Görling
    J. Chem. Theory Comput. 5 (2009) 781.
  23. Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60 and 2H2@C60
    T. Korona, A. Heßelmann and H. Dodziuk
    J. Chem. Theory Comput. 5 (2009) 1585.
  24. Blindness of the exact density response function to certain types of electronic excitations: Implications for time-dependent density-functional theory
    A. Heßelmann and A. Görling
    Phys. Rev. Lett. 102 (2009) 233003
  25. Charge-transfer excitation energies with a time-dependent density-functional method suitable for orbital-dependent exchange-correlation kernels
    A. Heßelmann, A. Ipatov and A. Görling
    Phys. Rev. A 80 (2009) 012507
  26. Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
    M. Pitonak and A. Heßelmann
    J. Chem. Theory Comput. 6 (2010) 168.
  27. Random phase approximation correlation energies with exact Kohn-Sham exchange
    A. Heßelmann and A. Görling
    Mol. Phys. 108 (2010) 359.
  28. Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods
    A. Görling, A. Ipatov, A. W. Götz and A. Heßelmann
    Z. Phys. Chem. 224 (2010) 325.
  29. Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree-Fock methods
    M. Kaupp, A. V. Arbuznikov, A. Heßelmann and A. Görling
    J. Chem. Phys. 132 (2010) 184107.
  30. Molecular excitation spectra by TDDFT with the nonadiabatic exact exchange kernel
    A. Ipatov, A. Heßelmann und A. Görling
    Int. J. Quant. Chem. 110 (2010) 2202.
  31. The role of orbital transformations in coupled-pair functionals
    C. Kollmar and A. Heßelmann
    Theo. Chem. Acc. 127 (2010) 311.
  32. 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.
  33. Efficient exact-exchange TDDFT methods and their relation to TDHF
    A. Heßelmann and A. Görling
    J. Chem. Phys. 134 (2011) 034120.
  34. 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.
  35. Third-order corrections to random-phase approximation correlation energies
    A. Heßelmann
    J. Chem. Phys. 134 (2011) 204107.
  36. Random-phase approximation correlation methods for molecules and solids
    A. Heßelmann and A. Görling
    Mol. Phys. 109 (2011) 2473.
  37. Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions
    A. Heßelmann
    J. Phys. Chem. A 115 (2011) 11321.
  38. Long-range correlation energies from frequency-dependent weighted exchange-hole dipole polarisabilities
    A. Heßelmann
    J. Chem. Phys. 136 (2012) 014104.
  39. 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.
  40. Random-phase-approximation correlation method including exchange interactions
    A. Heßelmann
    Phys. Rev. A 85 (2012) 012517.
  41. Assessment of a nonlocal correction scheme to semilocal density functional theory methods
    A. Heßelmann
    J. Chem. Theory Comput. 9 (2013) 273.
  42. 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.
  43. Polarisabilities and dispersion coefficients from the weighted exchange-hole model
    A. Heßelmann
    Mol. Phys. 111 (2013) 1249.
  44. 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.
  45. 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.
  46. 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.
  47. Zufallsphasennäherung: der Herr der Ringe in der Quantenchemie
    A. Heßelmann
    Nachrichten aus der Chemie, Trendberichte 2013 62 (2014) 322.
  48. Intermolecular symmetry-adapted perturbation theory study of large organic complexes
    A. Heßelmann and T. Korona
    J. Chem. Phys. 141 (2014) 094107.
  49. 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).
  50. Molecular excitation energies from time-dependent density functional theory employing random-phase approximation Hessians with exact exchange
    A. Heßelmann
    J. Chem. Theory Comput. 11 (2015) 1607 .
  51. Polarisabilities of long conjugated chain molecules with density functional response methods: The role of coupled and uncoupled response
    A. Heßelmann
    J. Chem. Phys. 142 (2015) 164102 .

Thesis