Zobrazeno 1 - 10
of 243
pro vyhledávání: '"Giesbertz P"'
Autor:
Cheng, Lixue, Szabó, P. Bernát, Schätzle, Zeno, Kooi, Derk P., 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:
Burankova, Yuliya, Abele, Miriam, Bakhtiari, Mohammad, von Törne, Christine, Barth, Teresa, Schweizer, Lisa, Giesbertz, Pieter, Schmidt, Johannes R., Kalkhof, Stefan, Müller-Deile, Janina, van Veelen, Peter A, Mohammed, Yassene, Hammer, Elke, Arend, Lis, Adamowicz, Klaudia, Laske, Tanja, Hartebrodt, Anne, Frisch, Tobias, Meng, Chen, Matschinske, Julian, Späth, Julian, Röttger, Richard, Schwämmle, Veit, Hauck, Stefanie M., Lichtenthaler, Stefan, Imhof, Axel, Mann, Matthias, Ludwig, Christina, Kuster, Bernhard, Baumbach, Jan, Zolotareva, Olga
Quantitative mass spectrometry has revolutionized proteomics by enabling simultaneous quantification of thousands of proteins. Pooling patient-derived data from multiple institutions enhances statistical power but raises significant privacy concerns.
Externí odkaz:
http://arxiv.org/abs/2407.15220
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 low computation scaling. Its disadvantageous cost comes mainly from a sl
Externí odkaz:
http://arxiv.org/abs/2401.16324
Autor:
Sutter, Sarina M., Penz, Markus, Ruggenthaler, Michael, van Leeuwen, Robert, Giesbertz, Klaas J. H.
Publikováno v:
J. Phys. A: Math. Theor. 57, 475202 (2024)
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-particle density that is square-integrable, has a square-integrable weak
Externí odkaz:
http://arxiv.org/abs/2312.07225
Understanding the character of electronic excitations is important in computational and reaction mechanistic studies, but their classification from simulations remains an open problem. Distances based on optimal transport have proven very useful in a
Externí odkaz:
http://arxiv.org/abs/2308.09118
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 differentiability of the universal functional by occupying all states and add
Externí odkaz:
http://arxiv.org/abs/2209.11663
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. Thus, in this work, we unveil new insights related to changes on the
Externí odkaz:
http://arxiv.org/abs/2209.09542
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
Publikováno v:
Future Science OA, Vol 10, Iss 1 (2024)
Introduction Particularly in genetics, former results can gain new meaning in the course of time. This raises questions about when professionals should recontact patients with new information. The aim of this focus group study is to clarify how diffe
Externí odkaz:
https://doaj.org/article/c215a5375fcb45cbbe20c59393ef3ac3
We consider a prototypical 1D model Hamiltonian for a stretched heteronuclear molecule and construct individual components of the corresponding KS potential, namely: the kinetic, the N - 1, and the conditional potentials. These components show very s
Externí odkaz:
http://arxiv.org/abs/2204.06526