Zobrazeno 1 - 10
of 68
pro vyhledávání: '"Kooi, Derk P."'
Autor:
Cheng, Lixue, Szabó, P. Bernát, Schätzle, Zeno, Kooi, Derk, Köhler, Jonas, Giesbertz, Klaas J. H., Noé, Frank, Hermann, Jan, Gori-Giorgi, Paola, Foster, Adam
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 extraction of any other observable of interest, besides the energy, but in prac
Externí odkaz:
http://arxiv.org/abs/2409.01306
Autor:
Daas, Kimberly J., Kooi, Derk P., Peters, Nina C., Fabiano, Eduardo, Della Sala, Fabio, Gori-Giorgi, Paola, Vuckovic, Stefan
Non-covalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we propose a methodology for constructing approximate correlation energies
Externí odkaz:
http://arxiv.org/abs/2307.02715
We study numerically the strong-interaction limit of the exchange-correlation functional for neutral atoms and for Bohr atoms as the number of electrons increases. Using a compact representation, we analyse the second-order gradient expansion, compar
Externí odkaz:
http://arxiv.org/abs/2211.07512
Autor:
Marie, Antoine, Kooi, Derk P., Grossi, Juri, Seidl, Michael, Musslimani, Ziad H., Giesbertz, Klaas, Gori-Giorgi, Paola
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 metallic phase to an insulating one, and the mechanism responsible for this
Externí odkaz:
http://arxiv.org/abs/2208.14546
Autor:
Kooi, Derk P.
We introduce 1-RDMFT in the canonical ensemble and then proceed to approximate the interacting ensemble by a non-interacting ensemble that maximizes the entropy, independently of temperature. Bosonic and Fermionic Sinkhorn algorithms are derived and
Externí odkaz:
http://arxiv.org/abs/2205.15058
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and low-density l
Externí odkaz:
http://arxiv.org/abs/2205.07136
We review and illustrate with several examples the connection between the search for lower bounds for the optimal constant in the Lieb-Oxford inequality and the optimal transport limit (or strictly-correlated-electrons limit) of density functional th
Externí odkaz:
http://arxiv.org/abs/2202.10800
Autor:
Daas, Timothy J., Kooi, Derk P., Grooteman, Arthur J. A. F., Seidl, Michael, Gori-Giorgi, Paola
The adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation series has been recently shown to have a large coupling-strength expansion in terms of functionals of the Hartree-Fock density with a clear physical me
Externí odkaz:
http://arxiv.org/abs/2111.13146
Autor:
Kooi, Derk P., Gori-Giorgi, Paola
Publikováno v:
Theor. Chem. Acc. 137, 166 (2018)
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These interpolations can be d
Externí odkaz:
http://arxiv.org/abs/2012.05167
Autor:
Daas, Timothy J., Grossi, Juri, Vuckovic, Stefan, Musslimani, Ziad H., Kooi, Derk P., Seidl, Michael, Giesbertz, Klaas J. H., Gori-Giorgi, Paola
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 M{\o}ller-Plesset perturbation theory. We first focus on the H atom, both in the spin-polariz
Externí odkaz:
http://arxiv.org/abs/2009.04326