Results 41 to 50 of about 2,867,791 (321)

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
semanticscholar   +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

Computational Complexity in Electronic Structure [PDF]

, 2012
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations.
Aaronson, Aharonov, Alán Aspuru-Guzik, Arora, Arora, Arora, Aspuru-Guzik, Aspuru-Guzik, Auerbach, Barahona, Batista, Ben-David, Bernstein, Berry, Biamonte, Biamonte, Bogdanov, Boyd, Bravyi, Brown, Brown, Chan, Chan, Chan, Cleveland, Coulson, Cramer, Deutsch, Dutta, Feynman, Foulkes, Grötschel, Hammond, Harrow, Helgaker, Hohenberg, Hong, Istrail, James Daniel Whitfield, Jordan, Kassal, Kassal, Kempe, Kitaev, Kitaev, Koch, Kohn, Lester Jr., Levine, Lieb, Liu, Lloyd, Love, Lu, Mazziotti, Mazziotti, Moore, Nielsen, Oliveira, Onsager, Ortiz, Osborne, Parr, Peter John Love, Rassolov, Schuch, Schuch, Schuch, Sipser, Somma, Szabo, Tempel, Troyer, Turing, Veis, Verstraete, Verstraete, Wei, Whitfield, Wu, Yung   +80 more
core   +3 more sources

Quantum chemistry structures and properties of 134 kilo molecules

Scientific Data, 2014
Computational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size.
R. Ramakrishnan, Pavlo O. Dral, Pavlo O. Dral, M. Rupp, O. V. Lilienfeld   +4 more
semanticscholar   +1 more source

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
semanticscholar   +1 more source

Introduction to Quantum Algorithms for Physics and Chemistry [PDF]

, 2012
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems, thermal-state preparation,
Aaronson, Aaronson, Abrams, Abrams, Aharonov, Aldous, Altshuler, Aspuru-Guzik, Bacon, Barahona, Barreiro, Baugh, Beals, Benenti, Benjamin, Benjamin, Berry, Berry, Bhatia, Biamonte, Biamonte, Bilgin, Boixo, Boixo, Boixo, Boykin, Breuer, Broome, Brown, Brown, Buluta, Byrnes, Childs, Childs, Childs, Cho, Clark, Du, Duty, Farhi, Feit, Feynman, Gaitan, Gorini, Gould, Grover, Hatano, Hauke, Helgaker, Hen, Jaksch, Jones, Kassal, Kassal, Kassal, Kaye, Kempe, Kitaev, Kitagawa, Kliesch, Knill, Knysh, Kohn, Kohn, Kosloff, Kraus, Krauter, Ladd, Lanyon, Lanyon, Li, Lidar, Lidar, Lindblad, Liu, Lloyd, Lu, Master, Mohseni, Muschik, Müller, Nielsen, Oh, Ohzeki, Oliveira, Ortiz, Osborne, Papageorgiou, Pastawski, Perdomo, Pople, Poulin, Poulin, Raesi, Rassolov, Rebentrost, Richter, Riera, Runge, Schuch, Schulman, Shor, Somaroo, Somma, Somma, Somma, Somma, Stolze, Strini, Temme, Tempel, Terhal, van Leeuwen, Veis, Verstraete, Wang, Wang, Ward, Waugh, Wei, Whitfield, Whitfield, Whitfield, Wiesner, Williams, Wocjan, Wocjan, Wu, Young, Young, Yung, Yung, Zalka, Zalka, Zhang   +134 more
core   +2 more sources

Efficient quantum simulation of fermionic and bosonic models in trapped ions [PDF]

, 2014
We analyze the efficiency of quantum simulations of fermionic and bosonic models in trapped ions. In particular, we study the optimal time of entangling gates and the required number of total elementary gates.
Casanova, J., Lamata, L., Mezzacapo, A., Solano, E.   +3 more
core   +2 more sources

Chemistry on quantum computers with virtual quantum subspace expansion [PDF]

, 2020
Several novel methods for performing calculations relevant to quantum chemistry on quantum computers have been proposed but not yet explored experimentally. Virtual quantum subspace expansion [T. Takeshita et al., Phys. Rev.
Camps, Daan, Jong, Wibe A de, Urbanek, Miroslav, Van Beeumen, Roel   +3 more
core   +2 more sources

The MRCC program system: Accurate quantum chemistry from water to proteins.

Journal of Chemical Physics, 2020
MRCC is a package of ab initio and density functional quantum chemistry programs for accurate electronic structure calculations. The suite has efficient implementations of both low- and high-level correlation methods, such as second-order Møller-Plesset (
Mihály Kállay, P. Nagy, Dávid Mester, Z. Rolik, Gyula Samu, J. Csontos, József Csóka, P. Szabó, László Gyevi-Nagy, Bence Hégely, István Ladjánszki, Lóránt Szegedy, Bence Ladóczki, K. Petrov, M. Farkas, P. Mezei, Ádám Ganyecz   +16 more
semanticscholar   +1 more source