Results 21 to 30 of about 3,910,302 (248)

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
doaj   +1 more source

Magnetic topological quantum chemistry

Nature Communications, 2021
The band topology of nonmagnetic crystals can be characterized by Topological Quantum Chemistry (TQC), whereas the band topology of magnetic crystals remains unexplored.
Luis Elcoro, Benjamin J. Wieder, Zhida Song, Yuanfeng Xu, Barry Bradlyn, B. Andrei Bernevig   +5 more
doaj   +1 more source

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
doaj   +1 more source

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
doaj   +1 more source

O ensino de química quântica e o computador na perspectiva de projetos The teaching of quantum chemistry and the computer from the perspective projects

Química Nova, 2005
This paper aims to discuss and reflect about the use of computers in the teaching of Quantum Chemistry. A course on Computational Quantum Chemistry concentrating on Medicinal Chemistry projects was developed for undergraduate and graduate students.
Agnaldo Arroio, Káthia M. Honório, Karen C. Weber, Paula Homem-de-Mello, Albérico B. F. da Silva   +4 more
doaj   +1 more source

Chemists Without Knowing It?

Substantia, 2022
This paper considers aspects of the chemistry-physics relationship from a historical perspective and with a focus on the entrance of quantum mechanics in twentieth-century chemistry.
Helge Kragh
doaj   +1 more source

ChemVox: Voice-Controlled Quantum Chemistry [PDF]

, 2020
Over the last decade, artificial intelligence has been propelled forward by advances in machine learning algorithms and computational hardware, opening up myriad new avenues for scientific research. Nevertheless, virtual assistants and voice control have
Umberto, Raucci, Stefan, Seritan, Hayley, Weir, alessio, Valentini, Todd J., Martínez, Elisa, Pieri   +5 more
core   +1 more source

A Química Quântica na compreensão de teorias de Química Orgânica The Quantum Chemistry in the understanding of theories of Organic Chemistry

Química Nova, 2010
Quantum chemical calculations were performed in order to obtain molecular properties such as electronic density, dipole moment, atomic charges, and bond lengths, which were compared to qualitative results based on the theories of the organic chemistry ...
Régis Casimiro Leal, José Machado Moita Neto, Francisco das Chagas Alves Lima, Chistiane Mendes Feitosa   +3 more
doaj   +1 more source

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
doaj   +1 more source

Predicting DNA Reactions with a Quantum Chemistry-Based Deep Learning Model. [PDF]

Adv Sci (Weinh)
DNA reactions are crucial in biology, synthetic biology, and DNA computing. Accurate prediction of thermodynamic and kinetic parameters is vital for understanding molecular interactions and designing functional DNA-based systems.
Wang L, Li N, Cao M, Zhu Y, Xiong X, Li L, Zhu T, Pei H.   +7 more
europepmc   +3 more sources