Sentence examples for quantum accuracy from inspiring English sources

The computational stage of variables assigns numbers to all structural descriptors considered for each molecule in the trial and test sets and yields quantum accuracy values for selected physicochemical variables.

Here, we demonstrate the performance of a hierarchical filtering scheme that allows for the identification of dominant conformations together with their proper statistical weights measured by their free energies in solution with quantum-chemical accuracy.

For higher credibility and accuracy, quantum-mechanical models are activated and empirical material parameters are employed from the existing literature.

The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations.

Thus, the accuracy of the quantum chemical calculations can be markedly improved, which enables low-level quantum chemical calculations to be performed with higher accuracy.

In the past decade, machine learning methods have been successfully applied in the field of quantum chemistry to improve the accuracy of quantum chemical calculations for large molecules.

A hierarchical approach is developed employing two accuracy levels for quantum mechanics.

ACC relies on an empirical method to rapidly compute atomic charges with accuracy comparable to quantum mechanical approaches.

Thereafter, this strategy has been used to solve different types of accuracy problems for quantum chemical calculations, including absorption energies and Gibbs free energy [20 28].

Although a quantum chemistry simulation with chemical accuracy of the ground state energy of a large molecule would require many gates [43], including bosonic degrees of freedom can significantly reduce this number.

The precision of the Stark energy level structure calculated in this way depends on the accuracy of the quantum defects used and on the range of values of n included in the basis.