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of 57
pro vyhledávání: '"Genin, Scott N."'
We assessed three schemes for propagating a variable-width (thawed) Gaussian wave packet moving under the influence of Morse or double-well potentials with parameters that are chemically representative. The most rigorous scheme is based on the time-d
Externí odkaz:
http://arxiv.org/abs/2405.01729
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global harmonic approxi
Externí odkaz:
http://arxiv.org/abs/2405.00193
The Variational Quantum Eigensolver (VQE) is a promising algorithm for future Noisy Intermediate-Scale Quantum (NISQ) devices to simulate chemical systems. In this paper, we consider the classical simulation of the iterative Qubit Coupled Cluster (iQ
Externí odkaz:
http://arxiv.org/abs/2404.10047
We present an efficient method for construction of a fully anti-commutative set of Pauli generators (elements of the Pauli group) from a commutative set of operators that are composed exclusively from Pauli $\hat x_i$ operators (purely X generators)
Externí odkaz:
http://arxiv.org/abs/2301.10690
Two difficulties associated with the computations of thermal vibrational correlation functions are discussed. The first one is the lack of a well-behaved expression that is valid at both high-temperature and $T \to 0$ K limits. Specifically, if the p
Externí odkaz:
http://arxiv.org/abs/2206.08999
Autor:
Genin, Scott N., Ryabinkin, Ilya G., Paisley, Nathan R., Whelan, Sarah O., Helander, Michael G., Hudson, Zachary M.
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for higher accur
Externí odkaz:
http://arxiv.org/abs/2111.04169
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative canonical
Externí odkaz:
http://arxiv.org/abs/2009.13622
An iterative version of the qubit coupled cluster (QCC) method [I.G. Ryabinkin et al., J. Chem. Theory Comput. 14, 6317 (2019)] is proposed. The new method seeks to find ground electronic energies of molecules on noisy intermediate-scale quantum (NIS
Externí odkaz:
http://arxiv.org/abs/1906.11192
Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter devices are limited to finding the lowest eigenstate of the Ising Hamilt
Externí odkaz:
http://arxiv.org/abs/1901.04715
Autor:
Ryabinkin, Ilya G., Genin, Scott N.
Quantum chemistry calculations on a quantum computer frequently suffer from symmetry breaking: the situation when a state of assumed spin and number of electrons is contaminated with contributions of undesired symmetry. The situation may even culmina
Externí odkaz:
http://arxiv.org/abs/1812.09812