Related papers: Digital quantum simulation of molecular vibrations
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
We present a quantum algorithm for calculating the vibronic spectrum of a molecule, a useful but classically hard problem in chemistry. We show several advantages over previous quantum approaches: vibrational anharmonicity is naturally…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce a quantum algorithm for…
Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Quantum computing can be employed in computer-aided music composition to control various attributes of the music at different structural levels. This article describes the application of quantum simulation to model compositional decision…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
Magnetic molecules, modelled as finite-size spin systems, are test-beds for quantum phenomena and could constitute key elements in future spintronics devices, long-lasting nanoscale memories or noise-resilient quantum computing platforms.…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
One of the primary challenges prohibiting demonstrations of practical quantum advantages for near-term devices amounts to excessive measurement overheads for estimating relevant physical quantities such as ground state energies. However,…
Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the microscopic structure of a system, it is important to combine…
Modeling composite systems of spins or electrons coupled to bosonic modes is of significant interest for many fields of applied quantum physics and chemistry. A quantum simulation can allow for the solution of quantum problems beyond…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…