Results 11 to 20 of about 2,575,718 (291)
Chemistry and Quantum Mechanics [PDF]
Journal of the Chinese Chemical Society, 2021 Of quantum physics, quantum chemistry and quantum mechanics, the latter is least useful for both chemical education and the practice of chemistry as a science concerned with the reactions and properties of chemical substances.
J. F., Ogilvie
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Quantum Chemistry in the Age of Quantum Computing. [PDF]
Chemical Reviews, 2018 Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced, the complexity
Yudong Cao +12 more
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Localized Quantum Chemistry on Quantum Computers [PDF]
Journal of Chemical Theory and Computation, 2022 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,
Matthew , Otten +5 more
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Magnetic topological quantum chemistry [PDF]
Nature Communications, 2020 For over 100 years, the group-theoretic characterization of crystalline solids has provided the foundational language for diverse problems in physics and chemistry.
Benjamin J. Wieder +6 more
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Twenty Years of Auxiliary-Field Quantum Monte Carlo in Quantum Chemistry: An Overview and Assessment on Main Group Chemistry and Bond-Breaking. [PDF]
Journal of Chemical Theory and Computation, 2022 In this work, we present an overview of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) approach from a computational quantum chemistry perspective and present a numerical assessment of its performance on main group chemistry and bond ...
Joonho Lee, Hung Q. Pham, D. Reichman
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Journal of Chemical Physics, 2021 This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015.
E. Epifanovsky +219 more
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Dielectric continuum methods for quantum chemistry [PDF]
WIREs Computational Molecular Science, 2021 This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular boundary‐element ...
J. Herbert
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Towards quantum chemistry on a quantum computer [PDF]
Nature Chemistry, 2010 20 pages, 5 figures, corrected author ...
Lanyon, B. P. +11 more
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Scalable neural quantum states architecture for quantum chemistry [PDF]
Machine Learning: Science and Technology, 2022 Variational optimization of neural-network representations of quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability challenges arise when considering molecules of large ...
Tianchen Zhao, J. Stokes, S. Veerapaneni
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Improving quantum algorithms for quantum chemistry [PDF]
Quantum Information and Computation, 2015 We present several improvements to the standard Trotter-Suzuki based algorithms used in the simulation of quantum chemistry on a quantum computer. First, we modify how Jordan-Wigner transformations are implemented to reduce their cost from linear or logarithmic in the number of orbitals to a constant.
Matthew B. Hastings +3 more
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