相关论文: Meta-analysis of Uniform Scaling Factors for Harmo…
Despite the popularity of scaled harmonic frequency calculations in chemistry, sparse benchmarking is available to guide users on appropriate level of theory and basis set choices (model chemistry). Here, we assess the performance of over…
High-throughput approaches for producing approximate vibrational spectral data for molecules of astrochemistry interest rely on scaled harmonic frequency calculations. However, level of theory and basis set pair recommendations for these…
The relative root mean squared errors (RMSE) of nonparametric methods for spectral estimation is compared for microwave scattering data of plasma fluctuations. These methods reduce the variance of the periodogram estimate by averaging the…
Several methods are available to compute the anharmonicity in semi-rigid molecules. However, such methods are not routinely employed yet because of their large computational cost, especially for large molecules. The potential energy surface…
Bayesian Model Calibration is used to revisit the problem of scaling factor calibration for semi-empirical correction of ab initio calculations. A particular attention is devoted to uncertainty evaluation for scaling factors, and to their…
Bayesian Model Calibration is used to revisit the problem of scaling factor calibration for semi-empirical correction of ab initio harmonic properties (e.g. vibrational frequencies and zero-point energies). A particular attention is devoted…
Hybrid quantum-classical algorithms have begun to leverage quantum devices to efficiently represent many-electron wavefunctions, enabling early demonstrations of molecular simulations on real hardware. A key prerequisite for scalable…
Basis sets are a crucial but often largely overlooked choice when setting up quantum chemistry calculations. The choice of basis set can be critical in determining the accuracy and calculation time of your quantum chemistry calculations.…
Hermite polynomials and functions have extensive applications in scientific and engineering problems. Although it is recognized that employing the scaled Hermite functions rather than the standard ones can remarkably enhance the…
Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…
In survey sampling, calibration is a very popular tool used to make total estimators consistent with known totals of auxiliary variables and to reduce variance. When the number of auxiliary variables is large, calibration on all the…
Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify uncertainty associated with density functional theory…
In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety…
We have investigated the effect of F12 geminals on the basis set convergence of harmonic frequencies calculated using two representative double-hybrid density functionals, namely B2GP-PLYP and revDSD-PBEP86-D4. Like previously found for…
Objective: To develop and evaluate a scalable methodology for harmonizing inconsistent units in large-scale clinical datasets, addressing a key barrier to data interoperability. Materials and Methods: We designed a novel unit harmonization…
Cockcroft-Walton (CW) voltage multipliers suffer from output ripple that classical analytical models underestimate due to neglected non-idealities like diode drops and capacitor ESR, particularly in high-stage, low-frequency and heavy-load…
Accurate spectroscopic constants and electrical properties of small molecules are determined by means of W4 and post-W4 theories. For a set of 28 first- and second-row diatomic molecules for which very accurate experimental spectroscopic…
Multiscale entropy (MSE) has been a prevalent algorithm to quantify the complexity of fluctuations in the local mean value of biomedical time series. Recent developments in the field have tried to improve the MSE by reducing its variability…
Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined…
Quantum chemistry is envisioned as an early and disruptive application for quantum computers. Yet, closer scrutiny of the proposed algorithms shows that there are considerable difficulties along the way. Here, we propose two criteria for…