Peer reviewed articles
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Solution of the v-representability problem on a ring domain
S.M. Sutter, M. Penz, M. Ruggenthaler, R. van Leeuwen and K.J.H. Giesbertz J. Phys. A: Math. Theory 57,475202 (2024) pdf
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Optimal transport distances to characterise electronic excitations
A.Z. Lieberherr, P. Gori-Giorgi and K.J.H. Giesbertz J. Chem. Theory Comput. 20, 5635–5642 (2024) pdf
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Exploiting the hessian for a better convergence of the SCF RDMFT procedure
N.G. Cartier and K.J.H. Giesbertz J. Chem. Theory Comput. 20, 3669–3682 (2024) pdf
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One-body reduced density-matrix functional theory for the canonical ensemble
S.M. Sutter and K.J.H. Giesbertz Phys. Rev. A 107, 022210 (2023) pdf
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Real space Mott–Anderson electron localization with long-range interactions: exact and approximate descriptions
A. Marie, D.P. Kooi, J. Grossi, M. Seidl, Z.H. Musslimani, K.J.H. Giesbertz, and P. Gori-Giorgi, Phys. Rev. Res. 4, 043192 (2022) pdf
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Relativistic effects on electronic pair densities: A perspective from the radial intracule and extracule probability densities
M. Rodríguez-Mayorga, D. Keizer, K.J.H. Giesbertz, and L. Visscher J. Chem. Theory Comput. 157, 194301 (2022) pdf
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Secondary kinetic peak in the Kohn–Sham potential and its connection to the response step
S. Giarrusso, R. Neugarten, E.J. Baerends and K.J.H. Giesbertz, J. Chem. Theory Comput. 18, 4762-4773 (2022) pdf
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Relativistic reduced density matrix functional theory
M. Rodríguez-Mayorg, K.J.H. Giesbertz and L. Visser, SciPost Chem. 1, 2 (2022) | pdf
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Large coupling-strength expansion of the Møller–Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms
T.J. Daas, J. Grossi, S. Vuckovic, Z.H. Musslimani, D.P. Kooi, M. Seidl, K.J.H. Giesbertz, and P. Gori-Giorgi, J. Chem. Phys. 153, 214112 (2020) | pdf
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Implications of the unitary invariance and symmetry restrictions on the development of proper approximate one-body reduced-density-matrix functionals
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Light–Matter Hybrid-Orbital-Based First-Principles Methods: The Influence of Polariton Statistics
F. Buchholz, I. Theophilou, K.J.H. Giesbertz, M. Ruggenthaler, and A. Rubio, J. Chem. Theory Comput. 16, 5601-5620 (2020) | pdf
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One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures
K.J.H. Giesbertz and M. Ruggenthaler, Phys. Rep. 801, 1-47 (2019) | pdf
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Functional derivative of the zero point energy functional from the strong interaction limit of density functional theory
Juri Grossi, Michael Seidl, Paola Gori-Giorgi, and Klaas J. H. Giesbertz, Phys. Rev. A 99, 052504 (2019) | pdf
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Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theory
K.J.H. Giesbertz, A.-M. Uimonen and R. van Leeuwen, Eur. Phys. J. B 91, 282 (2018) | pdf | supplement
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Sum-rules of the response potential in the strongly-interacting limit of DFT
S. Giarrusso, P. Gori-Giorgi and K.J.H. Giesbertz, Eur. Phys. J. B 91, 186 (2018) | pdf
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Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory
J. Grossi, D. Kooi, K.J.H. Giesbertz, M. Seidl, A. Cohen, P. Mori-Sánchez, P. Gori-Giorgi, J. Chem. Theory Comput. 13, 6089-6100 (2017) | pdf
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Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory
J. Grossi, D. Kooi, K.J.H. Giesbertz, M. Seidl, A. Cohen, P. Mori-Sánchez, P. Gori-Giorgi, J. Chem. Theory Comput. 13, 6089-6100 (2017) | pdf
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Avoiding the 4-index transformation in one-body reduced density matrix functional calculations for separable functionals
K.J.H. Giesbertz, Phys. Chem. Chem. Phys. 18, 21024-21031 (2016) | pdf
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Invertibility of the retarded response functions for initial mixed states: Application to one-body reduced density matrix functional theory
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Invertibility of retarded response functions for Laplace transformable potentials: Application to one-body reduced density matrix functional theory
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Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment
K.J.H. Giesbertz and R. van Leeuwen, J. Chem. Phys. 140, 184108 (2014) | pdf
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Exchange-correlation functionals from the strong interaction limit of DFT: applications to model chemical systems
F. Malet, A. Mirtschink, K.J.H. Giesbertz, L.O. Wagner and P. Gori-Giorgi, Phys. Chem. Chem. Phys. 16, 14551 (2014) | pdf
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Response calculations based on an independent particle system with the exact one-particle density matrix: Polarizabilities
K.J.H. Giesbertz, O.V. Gritsenko and E.J. Baerends, J. Chem. Phys. 140, 18A517 (2014) | pdf
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Are natural orbitals useful for generating an efficient expansion of the wave function?
K.J.H. Giesbertz, Chem. Phys. Lett. 591, 220 (2014) | pdf | supplement
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Long-range interactions and the sign of natural amplitudes in two-electron systems
K.J.H. Giesbertz and R. van Leeuwen, J. Chem. Phys. 139, 104110 (2013) | pdf
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Natural occupation numbers: When do they vanish?
K.J.H. Giesbertz and R. van Leeuwen, J. Chem. Phys. 139, 104109 (2013) | pdf
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Oscillator strengths of electronic excitations with response theory using phase including natural orbital functionals
R. van Meer, O.V. Gritsenko, K.J.H. Giesbertz and E.J. Baerends, J. Chem. Phys. 138, 094114 (2013) | pdf
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Towards nonlocal density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems
K.J.H. Giesbertz, R. van Leeuwen and U. von Barth, Phys. Rev. A 87, 022514 (2013) | pdf
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Density-potential mappings in quantum dynamics
M. Ruggenthaler, K.J.H. Giesbertz, M. Penz and R. van Leeuwen, Phys. Rev. A 85, 052504 (2012) | pdf
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Response calculations based on an independent particle system with the exact one-particle density matrix: Excitation energies
K.J.H. Giesbertz, O.V. Gritsenko and E.J. Baerends, J. Chem. Phys. 136, 094104 (2012) | pdf
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The adiabatic approximation in time-dependent density matrix functional theory: Response properties from dynamics of phase-including natural orbitals
K.J.H. Giesbertz, O.V. Gritsenko and E.J. Baerends, J. Chem. Phys. 133, 174119 (2010) | pdf
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Response calculations with an independent particle system with an exact one-particle density matrix
K.J.H. Giesbertz, O.V. Gritsenko and E.J. Baerends, Phys. Rev. Lett. 105, 013002 (2010) | pdf
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Aufbau derived from a unified treatment of occupation numbers in Hartree–Fock, Kohn–Sham, and natural orbital theories with the Karush–Kuhn–Tucker conditions for the inequality constraints ni ≤ 1 and ni ≥ 0
K.J.H. Giesbertz and E.J. Baerends, J. Chem. Phys. 132, 194108 (2010) | pdf
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Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems
K.J.H. Giesbertz, K. Pernal, O.V. Gritsenko and E.J. Baerends, J. Chem. Phys. 130, 114104 (2009) | pdf
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Failure of time-dependent density functional theory for excited state surfaces in case of homolytic bond dissociation
K.J.H. Giesbertz and E.J. Baerends, Chem. Phys. Lett. 461, 338 (2008) | pdf
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Charge transfer, double and bond-breaking excitations with time-dependent density matrix functional theory
K. Pernal, K. Giesbertz, O. Gritsenko and E.J. Baerends, J. Chem. Phys. 127, 214101 (2007) | pdf
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Molecular Transport