相关论文: MP2 Is Not Good Enough: Transfer Learning ML Model…

Accurate ab-initio prediction of electronic energies is very expensive for macromolecules by explicitly solving post-Hartree-Fock equations. We here exploit the physically justified local correlation feature in compact basis of small…

Methods able to simultaneously account for both static and dynamic electron correlations have often been employed, not only to model photochemical events, but also to provide reference values for vertical transition energies, hence allowing…

Neural machine translation (NMT) models are typically trained with fixed-size input and output vocabularies, which creates an important bottleneck on their accuracy and generalization capability. As a solution, various studies proposed…

Mainstream image and video coding standards -- including state-of-the-art codecs like H.266/VVC, AVS3, and AV1 -- adopt a block-based hybrid coding framework. While this framework facilitates straightforward optimization for Peak…

Parameter-efficient transfer learning (PETL) is proposed as a cost-effective way to transfer pre-trained models to downstream tasks, avoiding the high cost of updating entire large-scale pre-trained models (LPMs). In this work, we present…

A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a…

We present a stochastic approach to perform strongly contracted n-electron valence state perturbation theory (SC-NEVPT), which only requires one- and two-body reduced density matrices, without introducing approximations. We use this method…

The success of large-scale pre-trained models has established fine-tuning as a standard method for achieving significant improvements in downstream tasks. However, fine-tuning the entire parameter set of a pre-trained model is costly.…

Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…

The elliptic azimuthal anisotropy coefficient ($v_{2}$) of the identified particles at midrapidity ($|\eta|<0.8$) was investigated in p--Pb collisions at $\sqrt{s_\mathrm{NN}}=$ 5.02 TeV using a multi-phase transport model (AMPT). The…

Atomic sized two-level systems (TLSs) in amorphous dielectrics are known as a major source of loss in superconducting devices. In addition, individual TLS are known to induce large frequency shifts due to strong coupling to the devices.…

A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…

We systematically map low-bond-dimension PEPs tensor networks to quantum circuits. By measuring and reusing qubits, we demonstrate that a simulation of an $N \times M$ square-lattice PEPs network, for arbitrary $M$, of bond dimension $2$…

We propose an empirical method for identifying low damped modes and corresponding mode shapes using frequency measurements from a Wide Area Monitoring System. The method consists of two main steps: Firstly, Complex Principal Component…

This work explores how small molecules sound. Infrared (IR) spectra of HCl, H2O, NH3, and acetone are mapped into the audible range using a simple anharmonic oscillator model and NIST vibrational data. Comparing harmonic and anharmonic…

Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…

Machine Learning (ML) has become a promising tool for improving the quality of atomistic simulations. Using formaldehyde as a benchmark system for intramolecular interactions, a comparative assessment of ML models based on state-of-the-art…

We employ Molecular Dynamics (MD) simulations to study atom vibrational amplitudes in carbon-supported Molybdenum Disulphide (MoS2) nanoparticles. Enhanced and correlated atom vibrational amplitudes are observed as the nanoparticle edges…

Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…

We present in detail and validate an effective Monte Carlo approach for the calculation of the nuclear vibrational densities via integration of molecular eigenfunctions that we have preliminary employed to calculate the densities of the…