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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…
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…
Spectroscopy underpins modern scientific discovery across diverse disciplines. While experimental spectroscopy probes material properties through scattering or radiation measurements, computational spectroscopy combines theoretical models…
Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom.…
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…
X-ray absorption spectroscopy is a crucial experimental technique for elucidating the mechanisms of structural degradation in battery materials. However, extracting information from the measured spectrum is challenging without high-quality…
Quantum simulators, in which well controlled quantum systems are used to reproduce the dynamics of less understood ones, have the potential to explore physics that is inaccessible to modeling with classical computers. However, checking the…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
This note discusses a method for computing the energy spectra of quantum field theory utilizing digital quantum simulation. A quantum algorithm, called coherent imaging spectroscopy, quenches the vacuum with a time-oscillating perturbation…
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…
Computational spectral imaging is drawing increasing attention owing to the snapshot advantage, and amplitude, phase, and wavelength encoding systems are three types of representative implementations. Fairly comparing and understanding the…
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…
Spectroscopy is an important tool for probing the properties of materials, chemicals and biological samples. We design a practical transmitter-receiver system that exploits entanglement to achieve a provable quantum advantage over all…
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…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
Energy spectroscopy is a powerful tool with diverse applications across various disciplines. The advent of programmable digital quantum simulators opens new possibilities for conducting spectroscopy on various models using a single device.…
At present, many laboratories are performing experiments to simulate theoretical models of strongly correlated systems using cold atoms in optical lattices, a program referred to as "Quantum Simulation". It is hoped that these experiments…
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…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…