Results 31 to 40 of about 2,575,718 (291)

Adiabatic Quantum Simulation of Quantum Chemistry [PDF]

Scientific Reports, 2014
AbstractWe show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings.
Babbush, Ryan Joseph, Love, Peter, Aspuru-Guzik, Alan   +2 more
openaire   +5 more sources

Massively Scalable Workflows for Quantum Chemistry: BIGCHEM and CHEMCLOUD

, 2023
Electronic structure theory, i.e. quantum chemistry, is the fundamental building block for many problems in computational chemistry. We present a new distributed computing framework (BIGCHEM) which allows efficient solution of many quantum chemistry ...
Colton B., Hicks, Todd J., Martinez
core   +1 more source

DQC: a Python program package for Differentiable Quantum Chemistry [PDF]

Journal of Chemical Physics, 2021
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications.
M. F. Kasim, S. Lehtola, S. Vinko
semanticscholar   +1 more source

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
semanticscholar   +1 more source

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

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

, 2022
When molecules are coupled to an optical cavity, new light-matter hybrid states, so-called polaritons, are formed due to quantum light-matter interactions.
Michael , Taylor, Braden, Weight, Arkajit , Mandal, Pengfei, Huo, Xinyang , Li, Eric , Koessler   +5 more
core   +1 more source

Many-Worlds QM Tested by Quantum Chemistry: a New Kind of Reaction Rate

, 2021
Quantum chemists have recorded a huge number of data points which standard quantum mechanics cannot interpret. Many-Worlds quantum mechanics can. Many-Worlds quantum mechanics differs from standard quantum mechanics because in Many-Worlds, the wave ...
Frank, Tipler
core   +1 more source

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

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

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