Zobrazeno 1 - 10
of 8 497
pro vyhledávání: '"Gauss, A"'
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many typical c
Externí odkaz:
http://arxiv.org/abs/2407.21576
The unfolding of molecular complexes or biomolecules under the influence of external mechanical forces can routinely be simulated with atomistic resolution. To obtain a match of the characteristic time scales with those of experimental force spectros
Externí odkaz:
http://arxiv.org/abs/2407.11838
We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accuracy coupled-cluster (CC) calculations at costs almost comparable to t
Externí odkaz:
http://arxiv.org/abs/2407.00663
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced through a manua
Externí odkaz:
http://arxiv.org/abs/2406.11343
Autor:
Greiner, Jonas, Gianni, Ivan, Nottoli, Tommaso, Lipparini, Filippo, Eriksen, Janus J., Gauss, Jürgen
Publikováno v:
J. Chem. Theory Comput. 20, 4663 (2024)
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FCI) method to incrementally approximate electronic structures within la
Externí odkaz:
http://arxiv.org/abs/2403.17836
We are interested in reaction-diffusion systems, with a conservation law, exhibiting a Hopf bifurcation at the spatial wave number $k = 0$. With the help of a multiple scaling perturbation ansatz a Ginzburg-Landau equation coupled to a scalar conserv
Externí odkaz:
http://arxiv.org/abs/2401.12660
A novel implementation of the coupled-cluster singles and doubles (CCSD) approach is presented that is specifically tailored for the treatment of large, symmetric systems. It fully exploits Abelian point-group symmetry and the use of the Cholesky dec
Externí odkaz:
http://arxiv.org/abs/2312.03375
Whether class labels in a given data set correspond to meaningful clusters is crucial for the evaluation of clustering algorithms using real-world data sets. This property can be quantified by separability measures. The central aspects of separabilit
Externí odkaz:
http://arxiv.org/abs/2310.12806
A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamiltonian augmented with atomic-mean-field spin-orbit integrals (the X2CAM
Externí odkaz:
http://arxiv.org/abs/2309.08934
Autor:
Todd Winckel, Nele Friedrich, Stephanie Zylla, Marc Fenzlaff, Juliane Schöpfel, Karen Friederike Gauß, Astrid Petersmann, Matthias Nauck, Henry Völzke, Anke Hannemann
Publikováno v:
Lipids in Health and Disease, Vol 23, Iss 1, Pp 1-12 (2024)
Abstract Background Dyslipidemia has been associated with reduced bone mineral density and osteoporotic fractures, but the relation between lipid and bone metabolism remains poorly understood. Analysing the effects of lipoprotein subclasses on bone t
Externí odkaz:
https://doaj.org/article/b311d7030b1f45c7ae5fc899bd512d8b