Zobrazeno 1 - 10
of 466
pro vyhledávání: '"Sergei Tretiak"'
Autor:
Alice E. A. Allen, Nicholas Lubbers, Sakib Matin, Justin Smith, Richard Messerly, Sergei Tretiak, Kipton Barros
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-9 (2024)
Abstract The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable t
Externí odkaz:
https://doaj.org/article/a6d03e20793240fea387226429c6ed76
Autor:
Elizabeth Stippell, Lorena Alzate-Vargas, Kashi N. Subedi, Roxanne M. Tutchton, Michael W.D. Cooper, Sergei Tretiak, Tammie Gibson, Richard A. Messerly
Publikováno v:
Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100042- (2024)
Despite uranium dioxide (UO2) being a widely used nuclear fuel, fuel performance models rely extensively on empirical correlations of material behavior, leveraging the historical operating experience of UO2. Mechanistic models that consider an atomis
Externí odkaz:
https://doaj.org/article/fc9066d998994146a05d1c7a1baf1618
Autor:
Daniel Timmer, Moritz Gittinger, Thomas Quenzel, Sven Stephan, Yu Zhang, Marvin F. Schumacher, Arne Lützen, Martin Silies, Sergei Tretiak, Jin-Hui Zhong, Antonietta De Sio, Christoph Lienau
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-10 (2023)
Abstract The strong coherent coupling of quantum emitters to vacuum fluctuations of the light field offers opportunities for manipulating the optical and transport properties of nanomaterials, with potential applications ranging from ultrasensitive a
Externí odkaz:
https://doaj.org/article/3e1acdcb1f02443e812d930d8a887e45
Autor:
Igor Gaidai, Dmitri Babikov, Alexander Teplukhin, Brian K. Kendrick, Susan M. Mniszewski, Yu Zhang, Sergei Tretiak, Pavel A. Dub
Publikováno v:
Scientific Reports, Vol 12, Iss 1, Pp 1-10 (2022)
Abstract In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential Equations (QDE), is applied to propagate classical trajector
Externí odkaz:
https://doaj.org/article/7faa8a65f129402a852c1f85894ac1e3
Autor:
Yu Zheng, Yulun Han, Braden M. Weight, Zhiwei Lin, Brendan J. Gifford, Ming Zheng, Dmitri Kilin, Svetlana Kilina, Stephen K. Doorn, Han Htoon, Sergei Tretiak
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-9 (2022)
Chemical functionalization of the sidewalls of single-wall carbon nanotubes (SWCNTs) is an emerging route to introduce fluorescent quantum defects and tailor the emission properties. Here, authors demonstrate that spin-selective photochemistry divers
Externí odkaz:
https://doaj.org/article/18d7c2c044fa48aab15cdff01364a9d3
Autor:
Yu Zhang, Lukasz Cincio, Christian F. A. Negre, Piotr Czarnik, Patrick J. Coles, Petr M. Anisimov, Susan M. Mniszewski, Sergei Tretiak, Pavel A. Dub
Publikováno v:
npj Quantum Information, Vol 8, Iss 1, Pp 1-10 (2022)
Abstract The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenstates of a given Hamiltonian on noisy intermediate-scale quantum devices (NISQ). The practical realization is limited by the complexity of quantu
Externí odkaz:
https://doaj.org/article/f53d4b620e80465ea1f086289bd522ac
Autor:
Alexander Teplukhin, Brian K. Kendrick, Susan M. Mniszewski, Yu Zhang, Ashutosh Kumar, Christian F. A. Negre, Petr M. Anisimov, Sergei Tretiak, Pavel A. Dub
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
Abstract The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The p
Externí odkaz:
https://doaj.org/article/db66d16b2e504ce9ba16550b0a62e879
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-11 (2021)
Quantum mechanical calculations of molecular ionized states are computationally quite expensive. This work reports a successful extension of a previous deep-neural networks approach towards transferable neural-network models for predicting multiple p
Externí odkaz:
https://doaj.org/article/a292041c8fcb4567a97c14746760b48e
Autor:
Susan M. Mniszewski, Pavel A. Dub, Sergei Tretiak, Petr M. Anisimov, Yu Zhang, Christian F. A. Negre
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-13 (2021)
Abstract Quantum chemistry is interested in calculating ground and excited states of molecular systems by solving the electronic Schrödinger equation. The exact numerical solution of this equation, frequently represented as an eigenvalue problem, re
Externí odkaz:
https://doaj.org/article/3dd9b6f2d0cb44f4a3ca79bf22e2b6fc
Autor:
Justin S. Smith, Benjamin Nebgen, Nithin Mathew, Jie Chen, Nicholas Lubbers, Leonid Burakovsky, Sergei Tretiak, Hai Ah Nam, Timothy Germann, Saryu Fensin, Kipton Barros
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-13 (2021)
The accuracy of a machine-learned potential is limited by the quality and diversity of the training dataset. Here the authors propose an active learning approach to automatically construct general purpose machine-learning potentials here demonstrated
Externí odkaz:
https://doaj.org/article/f563b56affa04410a543a78699a94661