Related papers: Simulating Molecular Spectroscopy with Circuit Qua…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
Quantum systems are notoriously difficult to simulate with classical means. Recently, the idea of using another quantum system - which is experimentally more controllable - as a simulator for the original problem has gained significant…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
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…
A rotor system, having the symmetry afforded by the two-parameter quantum algebra Uqp(u(2)), is investigated in this communication. This system is useful in rotational spectroscopy of molecules and nuclei. In particular, it is shown to lead…
Advanced atomic magnetometers have made it possible to acquire nuclear magnetic resonance spectra in zero to ultralow magnetic fields. This regime carries the benefit of compact, low-cost instrumentation with reduced spin relaxation effects…
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,…
We establish an isomorphism between quantum circuits and a subspace of polyatomic molecules, which suggests that molecules can be used as descriptors of quantum circuits for quantum machine learning. Our numerical results show that the…
Analog quantum simulators can be used to study quantum correlation in novel many-body systems by emulating the Hamiltonian of these systems. One essential question in quantum simulation is to probe the properties of an emulated many-body…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
In most cases the ultrafast dynamics of resonantly excited molecules are considered, and almost always computed in the molecular frame, while experiments are carried out in the laboratory frame. Here we provide a formalism in terms of a lab…
Extreme Ultraviolet (EUV) lithography is the state-of-the-art process in semiconductor fabrication, yet its spatial resolution is fundamentally limited by the ``blur'' originating from absorption of photons at 92 eV, which induce physical…
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is however, often difficult to understand such spectra at a microscopic level. Ab initio molecular…
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…
Molecules are ubiquitous in natural phenomena and man-made products, but their use in quantum optical applications has been hampered by incoherent internal vibrations and other phononic interactions with their environment. We have now…
Nonlinear spectroscopy with quantum entangled photons is an emerging field of research that holds the promise to achieve a superior signal-to-noise ratio and effectively isolate many-body interactions. Photon sources used for this purpose…
Nonlinear spectroscopy is a cornerstone of quantum science, providing unique access to multi-point correlations, quantum coherence, and couplings that are invisible to linear methods. However, classical simulation of these phenomena is…