相关论文: An Atom Counting QSPR Protocol

Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…

There have been suggestions to measure atomic parity nonconservation (PNC) along an isotopic chain, by taking ratios of observables in order to cancel complicated atomic structure effects. Precise atomic PNC measurements could make a…

The application of quantum computation to accelerate machine learning algorithms is one of the most promising areas of research in quantum algorithms. In this paper, we explore the power of quantum learning algorithms in solving an…

Hydrocarbon pyrolysis is a complex chemical reaction system at extreme temperature and pressure conditions involving large numbers of chemical reactions and chemical species. Only two kinds of atoms are involved: carbons and hydrogens. Its…

A recent experiment with squeezed light has shown that two-photon absorption by an atom can occur with a linear intensity dependence. We point out that this result verifies a prediction made by us more than a decade ago from an analysis of…

Quantum detector properties of the quantum point contact (QPC) are analyzed for arbitrary electron transparency and coupling strength to the measured system and are shown to be determined by the electron counting statistics. Conditions of…

Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because…

In Quantum Non Demolition measurements, the sequence of observations is distributed as a mixture of multinomial random variables. Parameters of the dynamics are naturally encoded into this family of distributions. We show the local…

A program RCFP will be presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. The list of quantities wich are supported by the present program includes the…

Open-shell benzenoid polycyclic hydrocarbons (BPHs) are promising materials for future quantum applications. However, the search and realization of open-shell BPHs with desired properties is a challenging task due to the gigantic chemical…

Graph neural networks have recently become a standard method for analysing chemical compounds. In the field of molecular property prediction, the emphasis is now put on designing new model architectures, and the importance of atom…

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…

We introduce Quantum Mechanics for Proteins (QMProt), a dataset developed to support quantum computing applications in protein research. QMProt contains precise quantum-mechanical and physicochemical data, enabling accurate characterization…

A molecular model for carbon dioxide is assessed regarding vapor-liquid quilibrium properties.Large deviations, being above 15 %, are found for vapor pressure and saturated vapor density in the entire temperature range.

We describe a computational framework linking Uncertainty Quantification (UQ) methods for continuum problems depending on random parameters with Equation-Free (EF) methods for performing continuum deterministic numerics by acting directly…

Today's quantum computers are comprised of tens of qubits interacting with each other and the environment in increasingly complex networks. In order to achieve the best possible performance when operating such systems, it is necessary to…

A model for two entangled systems in an EPR setting is shown to reproduce the quantum-mechanical outcomes and expectation values. Each system is represented by a small sphere containing a point-like particle embedded in a field. A quantum…

Accurate and robust estimation of quantum process properties is crucial for quantum information processing and quantum many-body physics. Combining classical shadow tomography and randomized benchmarking, Helsen et al. introduced a method…

Aqueous mixtures of 1-propanol have been investigated by high-energy synchrotron X-ray diffraction upon cooling. X-ray weighted total scattering structure factors of 6 mixtures, from 8 mol% to 89 mol% alcohol content, as well as that of…

General method is suggested to find non-relativistic and relativistic matrix elements of one- and two-electron operators for any number of open shells in atom, requiring neither coefficients of fractional parentage nor unit tensors. It is…