Zobrazeno 1 - 10
of 165
pro vyhledávání: '"Tecmer, Paweł"'
Publikováno v:
J. Chem. Theory Comput.(2024)
In this work, we derive working equations for the Linear Response pair Coupled Cluster Doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us to compute electronic excitation energies and transition dipole moment
Externí odkaz:
http://arxiv.org/abs/2411.10239
Present-day state-of-the-art ab initio many-body calculations on f-block containing cold molecules heavily focus on perturbative approaches for spin-orbit coupling and exclude a substantial part of the atomic transitions in the $f$- and $d$-shell. He
Externí odkaz:
http://arxiv.org/abs/2407.17224
We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied orbitals, and electron attachment spectra. We assess the a
Externí odkaz:
http://arxiv.org/abs/2406.14716
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of various Moco model systems on structural relaxation and the importance
Externí odkaz:
http://arxiv.org/abs/2406.14037
Autor:
Chakraborty, Rahul, de Moraes, Matheus Morato F., Boguslawski, Katharina, Nowak, Artur, Swierczynski, Julian, Tecmer, Pawel
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used to assess t
Externí odkaz:
http://arxiv.org/abs/2404.06385
Autor:
Kriebel, Maximilian H., Tecmer, Paweł, Gałyńska, Marta, Leszczyk, Aleksandra, Boguslawski, Katharina
We scrutinize how to accelerate the bottleneck operations of Pythonic coupled cluster implementations performed on a \texttt{NVIDIA} Tesla V100S PCIe 32GB (rev 1a) Graphics Processing Unit (GPU). The \texttt{NVIDIA} Compute Unified Device Architectur
Externí odkaz:
http://arxiv.org/abs/2310.04559
We elaborate on unconventional electronic structure methods based on geminals and their potential to advance the rapidly developing field of organic photovoltaics (OPV). Specifically, we focus on the computational advantages of geminal-based methods
Externí odkaz:
http://arxiv.org/abs/2308.16326
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster doubles (pCC
Externí odkaz:
http://arxiv.org/abs/2305.19723
Publikováno v:
RSC Adv., 2023,13, 27898--27911
We employ state-of-the-art quantum chemistry methods to study the structure-to-property relationship in polyanilines (PANIs) of different lengths and oxidation states. Specifically, we focus on leucoemeraldine, emeraldine, and pernigraniline in their
Externí odkaz:
http://arxiv.org/abs/2304.14547
Publikováno v:
Phys. Rev. A 104, 052807 (2021)
The precision of the photoassociation spectroscopy of Yb dimer in degenerate gases is enough to improve the constraints on the new short-range gravity-like forces if the theoretical knowledge of the Born-Oppenheimer interatomic potential and non-Born
Externí odkaz:
http://arxiv.org/abs/2107.10353