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We report the realization of a nuclear magnetic resonance (NMR) quantum computer which combines the quantum Fourier transform (QFT) with exponentiated permutations, demonstrating a quantum algorithm for order-finding. This algorithm has the…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
Nuclear Magnetic Resonance (NMR) spectroscopy is an important analytical tool in chemistry, biology, and life science, but it suffers from relatively low sensitivity and long acquisition time. Thus, improving the apparent signal-to-noise…
Nuclear Magnetic Resonance (NMR) spans diverse fields from biology to quantum science. Employing NMR on a floating object could unveil novel possibilities beyond conventional operational paradigms. Here, we observe Nuclear Magnetic…
The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational…
Quantum computers are anticipated to transcend classical supercomputers for computationally intensive tasks by exploiting the principles of quantum mechanics. However, the capabilities of the current generation of quantum devices are…
Quantum computing promises to provide machine learning with computational advantages. However, noisy intermediate-scale quantum (NISQ) devices pose engineering challenges to realizing quantum machine learning (QML) advantages. Recently, a…
We implement an embedding quantum simulator (EQS) in nuclear spin systems. The experiment consists of a simulator of up to three qubits, plus a single ancillary qubit, where we are able to efficiently measure the concurrence and the…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
Quantum error mitigation (QEM) strategies are essential for improving the precision and reliability of quantum chemistry algorithms on noisy intermediate-scale quantum devices. Reference-state error mitigation (REM) is a cost-effective…
Nuclear magnetic resonance is a promising experimental approach to search for ultra-light axion-like dark matter. Searches such as the cosmic axion spin-precession experiments (CASPEr) are ultimately limited by quantum-mechanical noise…
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation…
We argue that nuclear magnetic resonance experiments are a site-sensitive probe for the electronic spectrum in the mixed state of the high-$T_c$ cuprates. Within a spin-fermion model, we show that the Doppler-shifted electronic spectrum…
The Chemical Master Equation (CME) provides a highly accurate, yet extremely resource-intensive representation of a stochastic chemical reaction network and its kinetics due to the exponential scaling of its possible states with the number…
Modern experimental techniques can generate magnetic fields of the form H(t) = H0 z-hat + H1 [x-hat cos({\omega}t) + y-hat sin({\omega}t)], at frequencies within an order of magnitude of the nuclear magnetic resonance (NMR) and electron…
We present a novel implementation for the quadratic maximum likelihood (QML) power spectrum estimator for multiple correlated scalar fields on the sphere. Our estimator supports arbitrary binning in redshift and multipoles $\ell$ and…
Optimal labeling schemes lead to efficient experimental protocols for quantum information processing by nuclear magnetic resonance (NMR). A systematic approach of finding optimal labeling schemes for a given computation is described here.…
The Quantum Fourier Transformation ($QFT$) is a key building block for a whole wealth of quantum algorithms. Despite its proven efficiency, only a few proof-of-principle demonstrations have been reported. Here we utilize $QFT$ to enhance…
The repertoire of problems theoretically solvable by a quantum computer recently expanded to include the approximate evaluation of knot invariants, specifically the Jones polynomial. The experimental implementation of this evaluation,…
Magnetic Resonance Spectroscopy (MRS) offers a unique non-invasive window into metabolic processes, yet its potential remains strictly constrained by severe spectral congestion and intrinsic insensitivity. Traditional pulse sequence design,…