Related papers: Predicting molecular vibronic spectra using time-d…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Molecules are the most demanding quantum systems to be simulated by quantum computers because of their complexity and the emergent role of quantum nature. The recent theoretical proposal of Huh et al. (Nature Photon., 9, 615 (2015)) showed…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
We study the impact of experimental imperfections on a recently proposed protocol for performing quantum simulations of vibronic spectroscopy. Specifically, we propose a method for quantifying the impact of these imperfections, optimizing…
We present a novel method for solving eigenvalue problems on a quantum computer based on spectroscopy. The method works by coupling a "probe" qubit to a set of system simulation qubits and then time evolving both the probe and the system…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
A semiempirical parametric method is proposed for modeling three-dimensional (time-resolved) vibronic spectra of polyatomic molecules. The method is based on the use of the fragment approach in the formation of molecular models for excited…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
Spectroscopy is a crucial laboratory technique for understanding quantum systems through their interactions with electromagnetic radiation. Particularly, spectroscopy is capable of revealing the physical structure of molecules, leading to…
Including the effect of the molecular environment in the numerical modeling of time-resolved electronic spectroscopy remains an important challenge in computational spectroscopy. In this contribution, we present a general approach for the…
The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…
Quantum computers are expected to be more efficient in performing certain computations than any classical machine. Unfortunately, the technological challenges associated with building a full-scale quantum computer have not yet allowed the…
The efficient simulation of quantum systems is a primary motivating factor for developing controllable quantum machines. For addressing systems with underlying bosonic structure, it is advantageous to utilize a naturally bosonic platform.…
Vibrational degrees of freedom in trapped-ion systems have recently been gaining attention as a quantum resource, beyond the role as a mediator for entangling quantum operations on internal degrees of freedom, because of the large available…
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…
In this work, we present a linear optical implementation for analog quantum simulation of molecular vibronic spectra, incorporating the non-Condon scattering operation with a quadratically small truncation error. Thus far, analog and…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
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…