Scalable neural quantum states architecture for quantum chemistry [PDF]
Machine Learning: Science and Technology, 2023 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 +2 more
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Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry [PDF]
Nature Communications, 2022 Due to intense interest in the potential applications of quantum computing, it is critical to understand the basis for potential exponential quantum advantage in quantum chemistry.
Seunghoon Lee +17 more
semanticscholar +1 more source
Initial State Preparation for Quantum Chemistry on Quantum Computers [PDF]
PRX Quantum, 2023 Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state like Hartree-Fock.
Stepan Fomichev +10 more
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A Self-Attention Ansatz for Ab-initio Quantum Chemistry [PDF]
International Conference on Learning Representations, 2022 We present a novel neural network architecture using self-attention, the Wavefunction Transformer (Psiformer), which can be used as an approximation (or Ansatz) for solving the many-electron Schr\"odinger equation, the fundamental equation for quantum ...
I. V. Glehn, J. Spencer, David Pfau
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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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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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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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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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