40 citations · 427 across the 32 of their papers we have counts for
33 papers
v-Representability on a one-dimensional torus at elevated temperatures
Sarina M. Sutter, Markus Penz, Michael Ruggenthaler +2
We extend a previous result [Sutter et al., J. Phys. A: Math. Theor. 57, 475202 (2024)] to give an explicit form of the set of -representable densities on the one-dimensional to…
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…
Solution of the v-representability problem on a one-dimensional torus
Sarina M. Sutter, Markus Penz, Michael Ruggenthaler +2
We provide a solution to the v-representability problem for a non-relativistic quantum many-particle system on a ring domain in terms of Sobolev spaces and their duals. Any one-par…
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…
One-body reduced density-matrix functional theory for the canonical ensemble
Sarina M. Sutter, Klaas J. H. Giesbertz
We establish one-body reduced density-matrix functional theory for the canonical ensemble in a finite basis set at an elevated temperature. Including temperature guarantees differe…
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…
Hartree-Fock & Density Functional Theory
K. J. H. Giesbertz
These are the lecture notes used in the course Understanding Quantum Chemistry for 1st year master chemistry at the Vrije Universiteit Amsterdam. The schedule is 2 weeks on HF and…
Light-matter hybrid-orbital-based first-principles methods: the influence of the polariton statistics
Florian Buchholz, Iris Theophilou, Klaas J. H. Giesbertz +2
A detailed understanding of strong matter-photon interactions requires first-principle methods that can solve the fundamental Pauli-Fierz Hamiltonian of non-relativistic quantum el…
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…
Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theory
Klaas J. H. Giesbertz, Anna-Maija Uimonen, Robert van Leeuwen
We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point…
One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures
Klaas J. H. Giesbertz, Michael Ruggenthaler
In this review we provide a rigorous and self-contained presentation of one-body reduced density-matrix (1RDM) functional theory. We do so for the case of a finite basis set, where…
Fermionic statistics in the strongly correlated limit of Density Functional Theory
Juri Grossi, Derk P. Kooi, Klaas J. H. Giesbertz +4
Exact pieces of information on the adiabatic connection integrand , which allows to evaluate the exchange-correlation energy of Kohn-Sham density functional theory, can be…
The strictly-correlated electron functional for spherically symmetric systems revisited
Michael Seidl, Simone Di Marino, Augusto Gerolin +3
The strong-interaction limit of the Hohenberg-Kohn functional defines a multimarginal optimal transport problem with Coulomb cost. From physical arguments, the solution of this lim…
Avoiding the 4-index transformation in one-body reduced density matrix functional calculations for separable functionals
Klaas J. H. Giesbertz
One of the major computational bottlenecks in one-body reduced density matrix (1RDM) functional theory is the evaluation of approximate 1RDM functionals and their derivatives. The…
Invertibility of the retarded response functions for initial mixed states: application to one-body reduced density matrix functional theory
Klaas J. H. Giesbertz
In [J. Chem. Phys. 143, 054102 (2015)] I have derived conditions to characterize the kernel of the retarded response function, under the assumption that the initial state is a grou…