Related papers: MP2 Is Not Good Enough: Transfer Learning ML Model…
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…
A fast stochastic method for calculating the 2nd order M{\o}ller-Plesset (MP2) correction to the correlation energy of large systems of electrons is presented. The approach is based on reducing the exact summation over occupied and…
Monte Carlo switching moves ("perturbations") are defined between two or more classical Hamiltonians sharing a common ground-state energy. The ratio of the density of states (DOS) of one system to that of another is related to the ensemble…
The investigation of the pulsation properties of pre-main-sequence intermediate-mass stars is a promising tool to evaluate the intrinsic properties of these stars and to constrain current evolutionary models. Many new candidates of this…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
There exists a token imbalance phenomenon in natural language as different tokens appear with different frequencies, which leads to different learning difficulties for tokens in Neural Machine Translation (NMT). The vanilla NMT model…
Frequency control in power systems is critical to maintaining stability and preventing blackouts. Traditional methods like meta-heuristic algorithms and machine learning face limitations in real-time applicability and scalability. This…
There has been a veritable explosion of methods and software to perform machine-learned regression on datasets of electronic energies and forces to develop high-dimensional machine learned potential energy surfaces (ML-PESs). A major, but…
A frequency-dependent extension of the polarizable force field ``Atom-Condensed Kohn-Sham density functional theory approximated to the second-order'' (ACKS2) [J. Chem. Phys. 141, 194114 (2014)] is proposed, referred to as ACKS2$\omega$.…
We develop SOS-RILT-MP2, an efficient Gaussian-based periodic scaled opposite-spin second-order M{\o}ller-Plesset perturbation theory (SOS-MP2) algorithm that utilizes the resolution-of-the-identity approximation (RI) combined with the…
Precise molecular transition frequencies are of great interest in the test of fundamental physics and also in various applications. Two well isolated ro-vibrational transitions of $^{12}$C$^{16}$O at 1.57 $\mu$m, R(9) and R(10) in the…
In this paper we continue our development of a dimensional perturbation theory (DPT) treatment of N identical particles under quantum confinement. DPT is a beyond-mean-field method which is applicable to both weakly and strongly-interacting…
Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science disciplines. Transfer learning has proven effective in compensating for the lack in…
Anharmonicities provide a wealth of information about the vibrational dynamics, mode coupling and energy transfer within a polyatomic system. In this contribution we show how driven molecular dynamics trajectories can be used to extract…
Determining the steady state of an open quantum system is crucial for characterizing quantum devices and studying various physical phenomena. Often, computing a single steady state is insufficient, and it is necessary to explore its…
In this paper, the second in a series of two, we complete the derivation of the lowest-order wave function of a dimensional perturbation theory (DPT) treatment for the N-body quantum-confined system. Taking advantage of the symmetry of the…
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…
Weak transitions in the (2,0) overtone band of the HD molecule at $\lambda = 1.38 \, \mu$m were measured in saturated absorption using the technique of noise-immune cavity-enhanced optical heterodyne molecular spectroscopy. Narrow…
Blood oxygen saturation (SpO2) is a vital marker for healthcare monitoring. Traditional SpO2 estimation methods often rely on complex clinical calibration, making them unsuitable for low-power, wearable applications. In this paper, we…
Mixed precision training (MPT) is becoming a practical technique to improve the speed and energy efficiency of training deep neural networks by leveraging the fast hardware support for IEEE half-precision floating point that is available in…