相关论文: MP2 Is Not Good Enough: Transfer Learning ML Model…
We demonstrate and study the enhancement of intermediate-field two-photon absorption by shaped femtosecond pulses having spectral phases of antisymmetric nature. The intermediate-field regime corresponds to pulse intensities, where the…
The atomic-to-molecular (HI-to-H$_2$) transition in photodissociation regions (PDRs) has been investigated over the last several decades through analytic and numerical modeling. However, classical PDR models typically assume uniform density…
Large Language Models (LLMs) are increasingly adopted for complex scientific text generation tasks, yet they often suffer from limitations in accuracy, consistency, and hallucination control. This thesis introduces a Parameter-Efficient…
Weighing particles above MegaDalton mass range has been a persistent challenge in commercial mass spectrometry. Recently, nanoelectromechanical systems-based mass spectrometry (NEMS-MS) has shown remarkable performance in this mass range,…
We aim to automatize the identification of collective variables to simplify and speed up enhanced sampling simulations of conformational dynamics in biomolecules. We focus on anharmonic low-frequency vibrations that exhibit fluctuations on…
Owing to the presence of exceptional points (EPs), non-Hermitian (NH) systems can display intriguing topological phenomena without Hermitian analogs. However, experimental characterizations of exceptional topological invariants have been…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…
The expressive variability in producing a musical note conveys information essential to the modeling of orchestration and style. As such, it plays a crucial role in computer-assisted browsing of massive digital music corpora. Yet, although…
A quenched second order phase transition is modeled by an effective $\Phi^4$-theory with a time-dependent Hamiltonian $\hat{H} (t)$, whose symmetry is broken spontaneously in time. The quantum field evolves out of equilibrium…
Quantum nuclear effects and anharmonicity impact a wide range of functional materials and their properties. One of the most powerful techniques to model these effects is the Stochastic Self-Consistent Harmonic Approximation (SSCHA).…
A mixed quantum-classical approach is introduced which allows the dynamical response of molecules driven far from equilibrium to be modeled. This method is applied to the interaction of molecules with intense, short-duration laser pulses.…
Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…
Rotation-vibration spectra of the nitric acid molecule, HNO\3, are calculated for wavenumbers up to 7000~\cm. Calculations are performed using a Hamiltonian expressed in internal curvilinear vibrational coordinates solved using a hybrid…
Detection of the quantum fluctuations by conventional methods meets certain obstacles, since it requires high frequency measurements. Moreover, quantum fluctuations are normally dominated by classical noise, and are usually further…
Water (H$_2$O) is one of the most abundant molecules in the universe and is found in a wide variety of astrophysical environments. Rotational transitions in H$_2$O + H$_2$O collisions are important in modeling environments rich in water…
The transmission of acoustic phonons is an important element in the design and performance of nano-mechanical devices operating in the mesoscopic limit. Analytic expressions for the power transmission coefficient, T, exist only in the…
We propose Mixed-Panels-Transformer Encoder (MPTE), a novel framework for estimating factor models in panel datasets with mixed frequencies and nonlinear signals. Traditional factor models rely on linear signal extraction and require…
We introduce QRDM-NEVPT2: a hybrid quantum-classical implementation of strongly-contracted N-electron Valence State $2^{nd}$-order Perturbation Theory (SC-NEVPT2), in which the Complete Active Space Configuration Interaction (CASCI) step,…
High-resolution coherent Raman spectroscopic measurements of all three tritium-containing molecular hydrogen isotopologues T$_2$, DT and HT were performed to determine the ground electronic state fundamental Q-branch ($v=0 \rightarrow 1,…