scholarly journals Quantum algorithm for simulating molecular vibrational excitations

2020 ◽  
Vol 22 (44) ◽  
pp. 25528-25537
Author(s):  
Soran Jahangiri ◽  
Juan Miguel Arrazola ◽  
Nicolás Quesada ◽  
Alain Delgado

We introduce a quantum algorithm for simulating molecular vibrational excitations during vibronic transitions. The algorithm is used to simulate vibrational excitations of pyrrole and butane during photochemical and mechanochemical excitations.

2021 ◽  
Vol 20 (7) ◽  
Author(s):  
Yanbing Zhang ◽  
Tingting Song ◽  
Zhihao Wu

2021 ◽  
Vol 26 ◽  
Author(s):  
T. Berry ◽  
J. Sharpe

Abstract This paper introduces and demonstrates the use of quantum computers for asset–liability management (ALM). A summary of historical and current practices in ALM used by actuaries is given showing how the challenges have previously been met. We give an insight into what ALM may be like in the immediate future demonstrating how quantum computers can be used for ALM. A quantum algorithm for optimising ALM calculations is presented and tested using a quantum computer. We conclude that the discovery of the strange world of quantum mechanics has the potential to create investment management efficiencies. This in turn may lead to lower capital requirements for shareholders and lower premiums and higher insured retirement incomes for policyholders.


2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Viktoriia Savchenko ◽  
Iulia Emilia Brumboiu ◽  
Victor Kimberg ◽  
Michael Odelius ◽  
Pavel Krasnov ◽  
...  

AbstractQuenching of vibrational excitations in resonant inelastic X-ray scattering (RIXS) spectra of liquid acetic acid is observed. At the oxygen core resonance associated with localized excitations at the O–H bond, the spectra lack the typical progression of vibrational excitations observed in RIXS spectra of comparable systems. We interpret this phenomenon as due to strong rehybridization of the unoccupied molecular orbitals as a result of hydrogen bonding, which however cannot be observed in x-ray absorption but only by means of RIXS. This allows us to address the molecular structure of the liquid, and to determine a lower limit for the average molecular chain length.


Author(s):  
Bin Zhao

The symmetric C-D stretching mode is a spectator mode in the H+CHD3→H2+CD3 reaction. Effects of multiple vibrational excitations of the CHD3 reactant are studied with the quantum transition-state (QTS) framework...


2021 ◽  
Vol 2 (1) ◽  
pp. 1-35
Author(s):  
Adrien Suau ◽  
Gabriel Staffelbach ◽  
Henri Calandra

In the last few years, several quantum algorithms that try to address the problem of partial differential equation solving have been devised: on the one hand, “direct” quantum algorithms that aim at encoding the solution of the PDE by executing one large quantum circuit; on the other hand, variational algorithms that approximate the solution of the PDE by executing several small quantum circuits and making profit of classical optimisers. In this work, we propose an experimental study of the costs (in terms of gate number and execution time on a idealised hardware created from realistic gate data) associated with one of the “direct” quantum algorithm: the wave equation solver devised in [32]. We show that our implementation of the quantum wave equation solver agrees with the theoretical big-O complexity of the algorithm. We also explain in great detail the implementation steps and discuss some possibilities of improvements. Finally, our implementation proves experimentally that some PDE can be solved on a quantum computer, even if the direct quantum algorithm chosen will require error-corrected quantum chips, which are not believed to be available in the short-term.


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