Related papers: Quantum Algorithm for Simulating Molecular Vibrati…
We propose to use a new platform - ultracold polar molecules - for quantum computing with switchable interactions. The on/off switch is accomplished by selective excitation of one of the "0" or "1" qubits - long-lived molecular states - to…
Photosynthesis has been a long-standing research interest due to its fundamental importance. Recently, studies on photosynthesis processes also have inspired attention from a thermodynamical aspect when considering photosynthetic…
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
This study investigates the potential impact of intramolecular excitations on the active regions of biomolecular chains, which may play a role in physiological processes within living cells. We assumed that an excitation localized in a…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
We have recently seen the first plausible claims for quantum advantage using sampling problems such as random circuit sampling and Gaussian boson sampling. The obvious next step is to channel the potential quantum advantage to solving…
The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
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…
Simulating large electronic networks with vibrational environments remains a fundamental challenge due to the long lifetimes of electronic-vibrational (vibronic) excitations on the picosecond scale. Quantum computers are a promising…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
Transport of excitations along proteins can be formulated in a quantum physics context, based on the periodicity and vibrational modes of the structures. Exact solutions are very challenging to obtain on classical computers, however,…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
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…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
Achiral molecules can be made temporarily chiral by excitation with electric fields, in the sense that an average over molecular orientations displays a net chiral signal [Tikhonov et al., Sci. Adv. 8, eade0311 (2022)]. Here, we go beyond…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…