Results 31 to 40 of about 2,318,291 (294)

Spiers Memorial Lecture: Quantum chemistry, classical heuristics, and quantum advantage. [PDF]

Faraday discussions
We describe the problems of quantum chemistry, the intuition behind classical heuristic methods used to solve them, a conjectured form of the classical complexity of quantum chemistry problems, and the subsequent opportunities for quantum advantage. This
Garnet Kin-Lic Chan
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COMPUTAÇÃO QUÂNTICA EM QUÍMICA [PDF]

Química Nova
QUANTUM COMPUTING IN CHEMISTRY. Quantum computing offers transformative potential for quantum chemistry, enabling the exploration of complex molecular simulations with unprecedented accuracy.
Caio M. Porto, Matheus S. Fonseca, Guilherme de S. T. Morais, Celso J. Villas-Boas, Rene A. Nome, Nelson H. Morgon   +5 more
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Deep variational quantum eigensolver for excited states and its application to quantum chemistry calculation of periodic materials

Physical Review Research, 2021
A programmable quantum device that has a large number of qubits without fault-tolerance has emerged recently. Variational quantum eigensolver (VQE) is one of the most promising ways to utilize the computational power of such devices to solve problems in ...
Kaoru Mizuta, Mikiya Fujii, Shigeki Fujii, Kazuhide Ichikawa, Yutaka Imamura, Yukihiro Okuno, Yuya O. Nakagawa   +6 more
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High‐Efficiency Non‐Fullerene Acceptors Developed by Machine Learning and Quantum Chemistry

Advancement of science, 2022
Y6 and its derivatives have greatly improved the power conversion efficiency (PCE) of organic photovoltaics (OPVs). Further developing high‐performance Y6 derivative acceptor materials through the relationship between the chemical structures and ...
Qi Zhang, Yujie Zheng, Wenbo Sun, Zeping Ou, O. Odunmbaku, Meng Li, Shanshan Chen, Yongli Zhou, Jing Li, Bo Qin, K. Sun   +10 more
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Geometric quantum adiabatic methods for quantum chemistry

Physical Review Research, 2022
Quantum algorithms have been successfully applied in quantum chemistry to obtain the ground-state energy of small molecules. Although accurate near the equilibrium geometry, the results can become unreliable when the chemical bonds are broken at large ...
Hongye Yu (余泓烨), Deyu Lu, Qin Wu, Tzu-Chieh Wei   +3 more
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Differentiable matrix product states for simulating variational quantum computational chemistry [PDF]

Quantum, 2023
Quantum Computing is believed to be the ultimate solution for quantum chemistry problems. Before the advent of large-scale, fully fault-tolerant quantum computers, the variational quantum eigensolver (VQE) is a promising heuristic quantum algorithm to ...
Chu Guo, Yi Fan, Zhiqian Xu, Honghui Shang   +3 more
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Regarding certain stages of the development of quantum chemistry in Russia: Experience from the Ya.K. Syrkin Department of Physical Chemistry of the M.V. Lomonosov Institute of Fine Chemical Technologies

Тонкие химические технологии, 2023
Objectives. To analyze the history of the development of quantum chemistry and software for quantum chemical calculations in Russia at the Ya.K. Syrkin Department of Physical Chemistry of the M.V.
K. V. Bozhenko
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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Physical Chemistry, Chemical Physics - PCCP, 2022
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners.
A. M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A. Arbuznikov, P. Ayers, E. Baerends, V. Barone, P. Calaminici, É. Cancès, E. Carter, P. Chattaraj, H. Chermette, I. Ciofini, T. Crawford, F. de Proft, J. Dobson, C. Draxl, T. Frauenheim, Emmanuel Fromager, P. Fuentealba, L. Gagliardi, G. Galli, Jiali Gao, P. Geerlings, N. Gidopoulos, P. Gill, P. Gori-Giorgi, A. Görling, T. Gould, Stefan Grimme, O. Gritsenko, Hans Jørgen Aagaard Jensen, E. Johnson, R. O. Jones, M. Kaupp, A. Köster, L. Kronik, A. Krylov, S. Kvaal, A. Laestadius, M. Levy, Mathieu Lewin, Shubin Liu, Pierre‐François Loos, N. Maitra, F. Neese, J. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. Salahub, Matthias Scheffler, P. Schwerdtfeger, V. Staroverov, Jianwei Sun, E. Tellgren, D. Tozer, S. Trickey, C. Ullrich, A. Vela, G. Vignale, Tomasz A Wesolowski, Xin Xu, Weitao Yang   +69 more
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Localized Quantum Chemistry on Quantum Computers [PDF]

Journal of Chemical Theory and Computation, 2021
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can alleviate this,
M. Otten, M. Hermes, Riddhish Pandharkar, Y. Alexeev, S. Gray, L. Gagliardi   +5 more
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Strong light-matter coupling in quantum chemistry and quantum photonics

Nanophotonics, 2018
In this article, we review strong light-matter coupling at the interface of materials science, quantum chemistry, and quantum photonics. The control of light and heat at thermodynamic limits enables exciting new opportunities for the rapidly converging ...
Flick Johannes, Rivera Nicholas, Narang Prineha   +2 more
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