相关论文: An Atom Counting QSPR Protocol

An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…

Quantum Reservoir Computing (QRC) harnesses quantum systems to tackle intricate computational problems with exceptional efficiency and minimized energy usage. This paper presents a QRC framework that utilizes a minimalistic quantum…

We report a demonstration of the hallmark concept of quantum optics: periodic collapse and revival of quantum coherence (QCR) in a room temperature ensemble of quantum dots (QD). Control over quantum states, inherent to QCR, together with…

Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…

Pattern recognition algorithms are commonly employed to simplify the challenging and necessary step of track reconstruction in sub-atomic physics experiments. Aiding in the discrimination of relevant interactions, pattern recognition seeks…

Rapid progress in quantum technology has transformed quantum computing and quantum information science from theoretical possibilities into tangible engineering challenges. Breakthroughs in quantum algorithms, quantum simulations, and…

We establish fundamental and general techniques for formal verification of quantum protocols. Quantum protocols are novel communication schemes involving the use of quantum-mechanical phenomena for representation, storage and transmission…

Historically, materials discovery has been driven by a laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the opportunity to transform this practice into data- and…

A simple and popular Bridgman's model predicts a linear correlation between the thermal conductivity coefficient and the sound velocity of dense liquids. A proportionality coefficient proposed originally is fixed and independent of the…

Descriptors are physically-inspired schemes for representing atomistic systems that play a central role in the construction of models of potential energy surfaces. Although physical intuition can be flexibly encoded into descriptor schemes,…

In characterization of quantum systems, adapting measurement settings based on data while it is collected can generally outperform in efficiency conventional measurements that are carried out independently of data. The existing methods for…

The problem of estimating the frequency of a two-level atom in a noisy environment is studied. Our interest is to minimise both the energetic cost of the protocol and the statistical uncertainty of the estimate. In particular, we prepare a…

A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…

We employ the k-th nearest-neighbor estimator of configurational entropy in order to decode within a parameter-free numerical approach the complex high-order structural correlations in fluxional molecules going beyond the usual linear,…

Accurately estimating properties of quantum states, such as entanglement, while essential for the development of quantum technologies, remains a challenging task. Standard approaches to property estimation rely on detailed modeling of the…

Eficient, physically-inspired descriptors of the structure and composition of molecules and materials play a key role in the application of machine-learning techniques to atomistic simulations. The proliferation of approaches, as well as…

The paper deals with non-equilibrium thermodynamics based on adiabatic particle creation mechanism with the motivation of considering it as an alternative choice to explain the recent observed accelerating phase of the universe. Using…

Theoretical molecular descriptors alias topological indices are a convenient means for expressing in a numerical form the chemical structure encoded in a molecular graph. The structure descriptors derived from molecular graphs are widely…

Quantum chemistry provides key applications for near-term quantum computing, but these are greatly complicated by the presence of noise. In this work we present an efficient ansatz for the computation of two-electron atoms and molecules…

Quantitative structure-property relationships (QSPRs) aid in understanding molecular properties as a function of molecular structure. When the correlation between structure and property weakens, a dataset is described as "rough," but this…