Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Werner Dobrautz"'
Publikováno v:
Quantum, Vol 8, p 1313 (2024)
Variational quantum algorithms (VQAs) represent a promising approach to utilizing current quantum computing infrastructures. VQAs are based on a parameterized quantum circuit optimized in a closed loop via a classical algorithm. This hybrid approach
Externí odkaz:
https://doaj.org/article/b132aad8da7040e5b8246bf0c715046f
Publikováno v:
Physical Review Research, Vol 5, Iss 2, p 023174 (2023)
Transcorrelated methods provide an efficient way of partially transferring the description of electronic correlations from the ground-state wave function directly into the underlying Hamiltonian. In particular, Dobrautz et al. [Phys. Rev. B 99, 07511
Externí odkaz:
https://doaj.org/article/5976149daff04b77bace1756fd356355
Autor:
Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Publikováno v:
Journal of Chemical Theory and Computation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5c743fdd0f7bf1fbaab9b764bafcf81
https://doi.org/10.1021/acs.jctc.3c00182
https://doi.org/10.1021/acs.jctc.3c00182
Publikováno v:
Physical Review B. 107
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::93f514be43dd273b960c088ff2b9ae02
https://doi.org/10.1103/physrevb.107.064405
https://doi.org/10.1103/physrevb.107.064405
Publikováno v:
The Journal of Physical Chemistry A. 125:4727-4740
Polynuclear transition-metal (PNTM) clusters owe their catalytic activity to numerous energetically low-lying spin states and stable oxidation states. The characterization of their electronic structure represents one of the greatest challenges of mod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::873dbb1bb8ca2389acc3bf17dc397cb3
https://doi.org/10.1021/acs.jpca.1c00397
https://doi.org/10.1021/acs.jpca.1c00397
Autor:
Giovanni Li Manni, Nikolay A. Bogdanov, Daniel Kats, Werner Dobrautz, Ali Alavi, Vamshi Mohan Katukuri
Publikováno v:
Physical Review B. 105
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::01a3b769968cbafac5ce2f96eb140a67
https://doi.org/10.1103/physrevb.105.195123
https://doi.org/10.1103/physrevb.105.195123
Publikováno v:
Quantum Chemistry and Dynamics of Excited States
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cde76de6aba08962830ca70c6b39f9ed
https://doi.org/10.1002/9781119417774.ch6
https://doi.org/10.1002/9781119417774.ch6
Publikováno v:
Journal of Chemical Theory and Computation
We present a protocol based on unitary transformations of molecular orbitals to reduce the number of nonvanishing coefficients of spin-adapted configuration interaction expansions. Methods that exploit the sparsity of the Hamiltonian matrix and compa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74897f0a841fca0b7410f877c634ea42
http://europepmc.org/articles/PMC7307909
http://europepmc.org/articles/PMC7307909
Publikováno v:
Physical Review B. 104
We investigate Nagaoka ferromagnetism in the two-dimensional Hubbard model with one hole using the spin-adapted ($SU(2)$ conserving) full configuration interaction quantum Monte Carlo method. This methodology gives us access to the ground state energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d30f9350397b970874f59a8a606cd995
https://doi.org/10.1103/physrevb.104.235102
https://doi.org/10.1103/physrevb.104.235102
Polynuclear transition-metal (PNTM) clusters, ubiquitous in biological systems, owe their catalytic activity to the presence of a large manifold of low-lying spin states, and a number of stable oxidation states. The ab initio description of such syst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20e3fcd312c65f591da0c2f38f96bcf4
