相关论文: Raman Spectrum and Polarizability of Liquid Water …
Deep representation learning is a crucial procedure in multimedia analysis and attracts increasing attention. Most of the popular techniques rely on convolutional neural network and require a large amount of labeled data in the training…
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…
Absorption spectra of liquid water at 300 K are calculated from both classical and density functional theory molecular dynamics simulation data, which together span from 1 MHz to hundreds of THz, agreeing well with experimental data…
The anomalous behavior of liquid water is widely associated with a liquid-liquid phase transition between high- and low-density states in the supercooled regime. At the microscopic level, tetrahedral hydrogen-bond networks govern these…
Neural networks are a promising technique for parameterizing sub-grid-scale physics (e.g. moist atmospheric convection) in coarse-resolution climate models, but their lack of interpretability and reliability prevents widespread adoption.…
Accurately predicting infrared (IR) spectra in computational chemistry using ab initio methods remains a challenge. Current approaches often rely on an empirical approach or on tedious anharmonic calculations, mainly adapted to semi-rigid…
We introduce a deep neural network (DNN) framework called the \textbf{r}eal-space \textbf{a}tomic \textbf{d}ecomposition \textbf{net}work (\textsc{radnet}), which is capable of making accurate polarization and static dielectric function…
We study the feasibility of data based machine learning applied to ultrasound tomography to estimate water-saturated porous material parameters. In this work, the data to train the neural networks is simulated by solving wave propagation in…
After melting, at ambient pressure, the density of water continues to increase with temperature until it reaches a maximum around 4 {\deg}C. For nearly a century, this phenomenon has been qualitatively attributed to a mixture of ordered and…
Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response…
Polarizability is closely related to many fundamental characteristics of molecular systems and plays an indispensable role in simulating the Raman spectra. However, the calculations of polarizability for large systems still suffers from the…
We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…
It is difficult to quantify structure-property relationships and to identify structural features of complex materials. The characterization of amorphous materials is especially challenging because their lack of long-range order makes it…
Light Detection and Ranging (LiDAR) are fast emerging sensors in the field of Earth Observation. It is a remote sensing technology that utilizes laser beams to measure distances and create detailed three-dimensional representations of…
Raman spectroscopy enables non-destructive, label-free molecular analysis with high specificity, making it a powerful tool for biomedical diagnostics. However, its application to biological tissues is challenged by inherently weak Raman…
Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature ($T_{\mathrm{m}}$) of ice Ih, including a higher density than ice and a density maximum at 4~$^{\circ}$C. Experimentally, an isotope…
On-chip integration of highly anisotropic two-dimensional (2D) materials offers new opportunities for realizing high performance polarization selective devices. Obtaining optimized designs for such devices requires extensively sweeping…
The rapid compaction of granular media results in localized heating that can induce chemical reactions, phase transformations, and melting. However, there are numerous mechanisms in play that can be dependent on a variety of microstructural…
Frequency-domain two-dimensional Raman signals, which are equivalent to coherent two-dimensional Raman scattering (COTRAS) signals, for liquid water and carbon tetrachloride were calculated using an equilibrium-nonequilibrium hybrid MD…
Infrared and Raman spectroscopy are widely used for the characterization of gases, liquids, and solids, as the spectra contain a wealth of information concerning in particular the dynamics of these systems. Atomic scale simulations can be…