相关论文: Simulating near-infrared spectroscopy on a quantum…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
Miniaturized spectrometers hold great promise for in situ, in vitro, and even in vivo sensing applications. However, their size reduction imposes vital performance constraints in meeting the rigorous demands of spectroscopy, including fine…
While the recent demonstration of accurate computations of classically intractable simulations on noisy quantum processors brings quantum advantage closer, there is still the challenge of demonstrating it for practical problems. Here we…
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…
Hyperspectral imaging captures both spectral and spatial information from a sample. The near infrared (NIR, > 800 nm) is advantageous for biomedical imaging as it falls into the tissue transparency window but also contains vibrational…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
With the surge of quantum computing platforms that continue to push the boundaries of capabilities of noisy intermediate-scale quantum computers, there is a growing interest in finding relevant applications and quantifying the corresponding…
Simulating noisy quantum circuits is vital in designing and verifying quantum algorithms in the current NISQ (Noisy Intermediate-Scale Quantum) era, where quantum noise is unavoidable. However, it is much more inefficient than the classical…
A virtual chemical spectrophotometer for the simultaneous analysis of nickel (Ni) and cobalt (Co) was developed based on an artificial neural network (ANN). The developed ANN correlates the respective concentrations of Co and Ni given the…
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…
Variational algorithms are a promising paradigm for utilizing near-term quantum devices for modeling electronic states of molecular systems. However, previous bounds on the measurement time required have suggested that the application of…
Proposals for near-term experiments in quantum chemistry on quantum computers leverage the ability to target a subset of degrees of freedom containing the essential quantum behavior, sometimes called the active space. This approximation…
Emergent quantum computing technologies are widely expected to provide novel approaches in the simulation of quantum chemistry. Despite rapid improvements in the scale and fidelity of quantum computers, high resource requirements make the…
Dissolution testing is part of the target product quality that is essential in approving new products in the pharmaceutical industry. The prediction of the dissolution profile based on spectroscopic data is an alternative to the current…
Four decades after Richard Feynman's famous remark, we have reached a stage at which nature can be simulated quantum mechanically. Quantum simulation is among the most promising applications of quantum computing. However, like many quantum…
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.…
Neural quantum states (NQS) have emerged as powerful tools for simulating many-body quantum systems, but their practical use is often hindered by limitations of current sampling techniques. Markov chain Monte Carlo (MCMC) methods suffer…
Resonant inelastic X-ray scattering (RIXS) is the workhorse experimental technique for probing the structural degradation of higher-capacity cathode materials. However, the interpretation of experimental spectra is challenging due to the…
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 present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…