Zobrazeno 1 - 10
of 129
pro vyhledávání: '"P. Weymuth"'
Autor:
Mörchen, Maximilian, Low, Guang Hao, Weymuth, Thomas, Liu, Hongbin, Troyer, Matthias, Reiher, Markus
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean-field states are characterized by an overlap that is reduced for mult
Externí odkaz:
http://arxiv.org/abs/2409.08910
Autor:
Müller, Charlotte H., Steiner, Miguel, Unsleber, Jan P., Weymuth, Thomas, Bensberg, Moritz, Csizi, Katja-Sophia, Mörchen, Maximilian, Türtscher, Paul L., Reiher, Markus
Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexity of the tasks and in the amount of generated data. An efficient and i
Externí odkaz:
http://arxiv.org/abs/2406.09541
Autor:
Weymuth, Thomas, Unsleber, Jan P., Tuertscher, Paul L., Steiner, Miguel, Sobez, Jan-Grimo, Mueller, Charlotte H., Moerchen, Maximilian, Klasovita, Veronika, Grimmel, Stephanie A., Eckhoff, Marco, Csizi, Katja-Sophia, Bosia, Francesco, Bensberg, Moritz, Reiher, Markus
Publikováno v:
J. Chem. Phys. 160, 222501 (2024)
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculations on individual structures as well as on simple relations between th
Externí odkaz:
http://arxiv.org/abs/2403.02865
Autor:
Unsleber, Jan P., Liu, Hongbin, Talirz, Leopold, Weymuth, Thomas, Mörchen, Maximilian, Grofe, Adam, Wecker, Dave, Stein, Christopher J., Panyala, Ajay, Peng, Bo, Kowalski, Karol, Troyer, Matthias, Reiher, Markus
Publikováno v:
J. Chem. Phys. 158, 084803 (2023)
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual input and expertise although most of this effort could be automated, w
Externí odkaz:
http://arxiv.org/abs/2211.14688
Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow
Autor:
Bosia, Francesco, Zheng, Peikun, Vaucher, Alain, Weymuth, Thomas, Dral, Pavlo O., Reiher, Markus
Publikováno v:
J. Chem. Phys. 158, 054118 (2023)
Semi-empirical quantum chemical approaches are known to compromise accuracy for feasibility of calculations on huge molecules. However, the need for ultrafast calculations in interactive quantum mechanical studies, high-throughput virtual screening,
Externí odkaz:
http://arxiv.org/abs/2211.14392
Publikováno v:
Int. J. Quantum Chem. Volume 122, Issue 19, October 5, 2022 e26966
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures. Characteristic spectral
Externí odkaz:
http://arxiv.org/abs/2204.07534
Autor:
Weymuth, Thomas, Reiher, Markus
Publikováno v:
Phys. Chem. Chem. Phys., 2022, 24, 14692-14698
Every practical method to solve the Schr\"odinger equation for interacting many-particle systems introduces approximations. Such methods are therefore plagued by systematic errors. For computational chemistry, it is decisive to quantify the specific
Externí odkaz:
http://arxiv.org/abs/2204.06659
Autor:
Weymuth, Thomas, Reiher, Markus
Publikováno v:
Elsevier Reference Collection in Chemistry, Molecular Sciences and Chemical Engineering, 2022, ISBN 9780124095472
The goal of inverse (quantum) approaches is to devise methods and approaches capable of efficiently searching chemical space in such a way that the design of novel materials and compounds with specific properties is as direct and efficient as possibl
Externí odkaz:
http://arxiv.org/abs/2203.09315
Autor:
Baiardi, Alberto, Grimmel, Stephanie A., Steiner, Miguel, Türtscher, Paul L., Unsleber, Jan P., Weymuth, Thomas, Reiher, Markus
Publikováno v:
Acc. Chem. Res. 2022, 55, 1, 35-43
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routine calculations on systems for which some insights have already been ga
Externí odkaz:
http://arxiv.org/abs/2112.04944
Autor:
Meyer, Christian, Weymuth, Monika
We consider an optimal control problem governed by an elliptic variational inequality of the second kind. The problem is discretized by linear finite elements for the state and a variational discrete approach for the control. Based on a quadratic gro
Externí odkaz:
http://arxiv.org/abs/2011.12199