Zobrazeno 1 - 10
of 2 145
pro vyhledávání: '"A. Reinholdt"'
Autor:
Reinholdt, Peter, Kjellgren, Erik Rosendahl, Ziems, Karl Michael, Coriani, Sonia, Sauer, Stephan P. A., Kongsted, Jacob
Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states. This work focuses on hybrid quantum-classical algorit
Externí odkaz:
http://arxiv.org/abs/2411.03852
Autor:
Kjellgren, Erik Rosendahl, Reinholdt, Peter, Ziems, Karl Michael, Sauer, Stephan P. A., Coriani, Sonia, Kongsted, Jacob
Publikováno v:
J. Chem. Phys. 161, 124112 (2024)
Calculating molecular properties using quantum devices can be done through the quantum linear response (qLR) or, equivalently, the quantum equation of motion (qEOM) formulations. Different parameterizations of qLR and qEOM are available, namely naive
Externí odkaz:
http://arxiv.org/abs/2406.17141
Autor:
Nagy, Dániel, Reinholdt, Peter, Jensen, Phillip W. K., Kjellgren, Erik Rosendahl, Ziems, Karl Michael, Fitzpatrick, Aaron, Knecht, Stefan, Kongsted, Jacob, Coriani, Sonia, Sauer, Stephan P. A.
Publikováno v:
J. Phys. Chem. A 128(30), 6305-6315 (2024)
We test the performance of the Polarizable Embedding Variational Quantum Eigensolver Self-Consistent-Field (PE-VQE-SCF) model for computing electric field gradients with comparisons to conventional complete active space self-consistent-field (CASSCF)
Externí odkaz:
http://arxiv.org/abs/2404.14531
Autor:
Reinholdt, Peter, Kjellgren, Erik Rosendahl, Fuglsbjerg, Juliane Holst, Ziems, Karl Michael, Coriani, Sonia, Sauer, Stephan P. A., Kongsted, Jacob
Publikováno v:
J. Chem. Theory Comput. 2024, 20, 9, 3729-3740
We explore Davidson methods for obtaining excitation energies and other linear response properties within quantum self-consistent linear response (q-sc-LR) theory. Davidson-type methods allow for obtaining only a few selected excitation energies with
Externí odkaz:
http://arxiv.org/abs/2402.12186
Autor:
Folkestad, Sarai Dery, Paul, Alexander C., Paul, Regina, Reinholdt, Peter, Coriani, Sonia, Odelius, Michael, Koch, Henrik
The X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical and molecular mechanical embedding schemes. Specifically, we compare fr
Externí odkaz:
http://arxiv.org/abs/2401.16946
Autor:
Ziems, Karl Michael, Kjellgren, Erik Rosendahl, Reinholdt, Peter, Jensen, Phillip W. K., Sauer, Stephan P. A., Kongsted, Jacob, Coriani, Sonia
Publikováno v:
J. Chem. Theory Comput. 2024, 20, 3551-3565
Linear response (LR) theory is a powerful tool in classic quantum chemistry crucial to understanding photo-induced processes in chemistry and biology. However, performing simulations for large systems and in the case of strong electron correlation re
Externí odkaz:
http://arxiv.org/abs/2312.13937
Autor:
Jensen, Phillip W. K., Kjellgren, Erik Rosendahl, Reinholdt, Peter, Ziems, Karl Michael, Coriani, Sonia, Kongsted, Jacob, Sauer, Stephan P. A.
Publikováno v:
J. Chem. Theory Comput. 2024, 20, 9, 3613-3625
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired by the rec
Externí odkaz:
http://arxiv.org/abs/2312.12386
Autor:
Kjellgren, Erik Rosendahl, Reinholdt, Peter, Fitzpatrick, Aaron, Talarico, Walter N., Jensen, Phillip W. K., Sauer, Stephan P. A., Coriani, Sonia, Knecht, Stefan, Kongsted, Jacob
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting algorithm, PE-VQE-
Externí odkaz:
http://arxiv.org/abs/2312.01926
Autor:
Morten B. Kristoffersen, Maria Munoz-Novoa, Mirka Buist, Mona Emadeldin, Carina Reinholdt, Max Ortiz-Catalan
Publikováno v:
Journal of NeuroEngineering and Rehabilitation, Vol 21, Iss 1, Pp 1-9 (2024)
Abstract Background Following upper limb amputation, surgeries such as arm transplantation or replantation might be an option to restore function. After such surgeries, rehabilitation of the arm is needed. However, conventional rehabilitation is depe
Externí odkaz:
https://doaj.org/article/066d2df4a65a4ba28442ca0b27bf78b6
Quantum-mechanical (QM) and classical embedding models approximate a supermolecular quantum chemical calculation. This is particularly useful when the supermolecular calculation has a size that is out of reach for present QM models. Although QM and c
Externí odkaz:
http://arxiv.org/abs/2304.11682