相关论文: MP2 Is Not Good Enough: Transfer Learning ML Model…
We use the combination of configuration interaction and many-body perturbation theory method (CI+MBPT) to perform ab initio calculations the low-energy spectra of Cr II with high accuracy. It is found that second-order MBPT diagrams should…
Wavefunction-based quantum methods are some of the most accurate tools for predicting and analyzing the electronic structure of molecules, in particular for accounting for dynamical electron correlation. However, most methods of including…
Configuration interaction (CI) calculations in atoms with two valence electrons, carried out in the V(N-2) Hartree-Fock potential of the core, are corrected for core-valence interactions using many-body perturbation theory (MBPT). Two…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…
This letter proposes a targeted-subharmonic-eliminating pulse density modulation (PDM) method for series-series (SS) compensated wireless power transfer (WPT) systems. The subharmonic frequency components which excite current abnormal…
The Multi-Phase Transport model (AMPT) is used to study the effects of the parton-scattering cross-sections ($\sigma_{pp}$) and hadronic re-scattering on the linear contributions to the flow harmonic $\textit{v}_{4}$, the non-linear…
Understanding phonon transport properties in defect-laden AlN is important for their device applications. Here, we construct a machine-learning potential to describe phonon transport with $ab$ $initio$ accuracy in pristine and defect-laden…
Accurate knowledge of transmission line (TL) impedance parameters helps to improve accuracy in relay settings and power flow modeling. To improve TL parameter estimates, various algorithms have been proposed in the past to identify TL…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…
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 computing is an advanced area of computing that leverages the principles of quantum mechanics. Quantum computing holds the potential to revolutionize various fields by handling problems that are currently intractable for classical…
Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high throughput screening (VHTS). Nevertheless, most VHTS is carried out…
Accurate $EF{}^1\Sigma^+_g-X{}^1\Sigma^+_g$ transition energies in molecular hydrogen were determined for transitions originating from levels with highly-excited vibrational quantum number, $v=11$, in the ground electronic state.…
Two-level systems (TLS) of unclear physical origin are a major contributor to decoherence in superconducting qubits. The interactions of individual TLS with a qubit can be detected via various spectroscopic methods, most of which have…
A Fermi resonance-algebraic model is proposed for molecular vibrations, where a U(2) algebra is used for describing the vibrations of each bond, and Fermi resonances between stretching and bending modes are taken into account. The model for…
Wide-area synchrophasor ambient measurements provide a valuable data source for real-time oscillation mode monitoring and analysis. This paper introduces a novel method for identifying inter-area oscillation modes using wide-area ambient…
Minimally empirical G4-like composite wavefunction theories [E. Semidalas and J. M. L. Martin, \textit{J. Chem. Theory Comput.} {\bf 16}, 4238-4255 and 7507-7524 (2020)] trained against the large and chemically diverse GMTKN55 benchmark…
For the nanoscale structures, disorder scattering plays a vital role in the carriers' transport, including electrons and high-frequency phonons. The capability for effectively treating the disorders, including both diagonal and off-diagonal…