Results 21 to 30 of about 2,575,718 (291)
The ORCA quantum chemistry program package.
Journal of Chemical Physics, 2020 In this contribution to the special software-centered issue, the ORCA program package is described. We start with a short historical perspective of how the project began and go on to discuss its current feature set.
F. Neese +3 more
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Dequantizing the Quantum singular value transformation: hardness and applications to Quantum chemistry and the Quantum PCP conjecture [PDF]
Symposium on the Theory of Computing, 2021 The Quantum Singular Value Transformation (QSVT) is a recent technique that gives a unified framework to describe most quantum algorithms discovered so far, and may lead to the development of novel quantum algorithms.
Sevag Gharibian, F. Gall
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Benchmarking of different optimizers in the variational quantum algorithms for applications in quantum chemistry. [PDF]
Journal of Chemical Physics, 2022 Classical optimizers play a crucial role in determining the accuracy and convergence of variational quantum algorithms; leading algorithms use a near-term quantum computer to solve the ground state properties of molecules, simulate dynamics of different ...
Harshdeep Singh +2 more
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The Chromium Dimer: Closing a Chapter of Quantum Chemistry [PDF]
Journal of the American Chemical Society, 2022 The complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so far elusive.
H. Larsson +3 more
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, 2012 Molecules, small structures composed of atoms, are essential substances for lives. However, we didn't have the clear answer to the following questions until the 1920s: why molecules can exist in stable as rigid networks between atoms, and why molecules ...
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Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity
Journal of Chemical Information and Modeling, 2022 The antioxidative nature of chemicals is now routinely studied using computational quantum chemistry. Scientists are constantly proposing new approaches to investigate those methods, and the subject is evolving at a rapid pace. The goal of this review is
Maciej Spiegel
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Quantifying the effect of gate errors on variational quantum eigensolvers for quantum chemistry [PDF]
npj Quantum Information, 2022 Variational quantum eigensolvers (VQEs) are leading candidates to demonstrate near-term quantum advantage. Here, we conduct density-matrix simulations of leading gate-based VQEs for a range of molecules.
K. Dalton +6 more
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Multiscale quantum algorithms for quantum chemistry
Chemical Science, 2023 We propose a multiscale quantum computing framework suitable for efficient simulations of complex chemical systems on near-term quantum devices.
Huan Ma +5 more
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Extended tight‐binding quantum chemistry methods
, 2020 This review covers a family of atomistic, mostly quantum chemistry (QC) based semiempirical methods for the fast and reasonably accurate description of large molecules in gas and condensed phase.
Christoph Bannwarth +7 more
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Emerging quantum computing algorithms for quantum chemistry [PDF]
WIREs Computational Molecular Science, 2021 Digital quantum computers provide a computational framework for solving the Schrödinger equation for a variety of many‐particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed remarkable growth ...
M. Motta, J. Rice
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