40 citations · 427 across the 32 of their papers we have counts for
16 papers · 1 filter
Accurate and scalable exchange-correlation with deep learning
Giulia Luise, Chin-Wei Huang, Thijs Vogels +25
Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable…
Impact of Parametrizations of the One-Body Reduced Density Matrix on the Energy Landscape
Nicolas Cartier, Klaas Giesbertz
Many electronic structure methods rely on the minimization of the energy of the system with respect to the one-body reduced density matrix (1-RDM). To formulate a minimization algo…
Highly Accurate Real-space Electron Densities with Neural Networks
Lixue Cheng, P. Bernát Szabó, Zeno Schätzle +7
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extractio…
Exploiting the hessian for a better convergence of the SCF RDMFT procedure
Nicolas G. Cartier, Klaas J. H. Giesbertz
One-body reduced density matrix functional theory (RDMFT) provides an alternative to Density Functional Theory (DFT), able to treat static correlation while keeping a relatively lo…
Optimal transport distances to characterise electronic excitations
Annina Z. Lieberherr, Paola Gori-Giorgi, Klaas J. H. Giesbertz
Understanding the character of electronic excitations is important in computational and reaction mechanistic studies, but their classification from simulations remains an open prob…
Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densities
Mauricio Rodríguez-Mayorga, Daniël Keizer, Klaas J. H. Giesbertz +1
While the effect of relativity in the electronic density has been widely studied, the effect on the pair probability, intracule, and extracule densities has not been studied before…
Real space Mott-Anderson electron localization with long-range interactions: exact and approximate descriptions
Antoine Marie, Derk P. Kooi, Juri Grossi +4
Real materials always contain, to some extent, randomness in the form of defects or irregularities. It is known since the seminal work of Anderson that randomness can drive a metal…
Secondary kinetic peak in the Kohn-Sham potential and its connection to the response step
Sara Giarrusso, Roeland Neugarten, Evert Jan Baerends +1
We consider a prototypical 1D model Hamiltonian for a stretched heteronuclear molecule and construct individual components of the corresponding KS potential, namely: the kinetic, t…
Relativistic reduced density matrix functional theory
M. Rodríguez-Mayorga, K. J. H. Giesbertz, L. Visscher
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quant…
Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms
Timothy J. Daas, Juri Grossi, Stefan Vuckovic +5
We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the Møller-Plesset perturba…
Implications of the unitary invariance and symmetry restrictions on the development of proper approximate one-body reduced density matrix functionals
Klaas J. H. Giesbertz
In many of the approximate functionals in one-body reduced density matrix (1RDM) functional theory, the approximate two-body reduced density matrix (2RDM) in the natural orbital re…
Functional Derivative of the Zero Point Energy Functional from the Strong Interaction Limit of Density Functional Theory
Juri Grossi, Michael Seidl, Paola Gori-Giorgi +1
We derive an explicit expression for the functional derivative of the subleading term in the strong interaction limit expansion of the generalized Levy--Lieb functional for the spe…
Sum-rules of the response potential in the strongly-interacting limit of DFT
Sara Giarrusso, Paola Gori-Giorgi, Klaas J. H. Giesbertz
The response part of the exchange-correlation potential of Kohn-Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps an…
Exchange-correlation functionals from the strongly-interacting limit of DFT: Applications to model chemical systems
Francesc Malet, Andre Mirtschink, Klaas J. H. Giesbertz +2
We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by constru…
Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment
K. J. H. Giesbertz, R. van Leeuwen
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this…
Response calculations based on an independent particle system with the exact one-particle density matrix: polarizabilities
Klaas J. H. Giesbertz, Oleg V. Gritsenko, Evert Jan Baerends
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by i…