相关论文: Predicting hot-electron free energies from ground-…

An implementation of an electron temperature-dependent interaction potential for copper in a two-temperature model-molecular dynamics framework is presented. An algorithm for enforcing energy conservation when using such an interaction is…

We use machine learning models to predict ion density and electron temperature from visible emission spectra, in a high energy density pulsed-power-driven aluminum plasma, generated by an exploding wire array. Radiation transport…

Thermal management in the hyper-scale cloud data centers is a critical problem. Increased host temperature creates hotspots which significantly increases cooling cost and affects reliability. Accurate prediction of host temperature is…

We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…

Machine learning is employed to build an energy density functional for self-bound nuclear systems for the first time. By learning the kinetic energy as a functional of the nucleon density alone, a robust and accurate orbital-free density…

We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schr\"odinger equation is mapped onto a…

Accurate prediction of atmospheric optical turbulence in localized environments is essential for estimating the performance of free-space optical systems. Macro-meteorological models developed to predict turbulent effects in one environment…

We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…

Constraining the melting temperature of iron under Earth's inner core conditions is crucial for understanding core dynamics and planetary evolution. Here, we develop a deep potential (DP) model for iron that explicitly incorporates…

The Eliashberg theory of superconductivity accounts for the fundamental physics of conventional electron-phonon superconductors, including the retardation of the interaction and the effect of the Coulomb pseudopotential, to predict the…

Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…

Computational modeling is an integral part of catalysis research. With it, new methodologies are being developed and implemented to improve the accuracy of simulations while reducing the computational cost. In particular, specific…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

We propose a machine learning based approach to develop the exchange-correlation potential of time dependent density functional theory (TDDFT). The neural network projection from the time-varying electron densities to the corresponding…

Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of…

We present a model-free data-driven inference method that enables inferences on system outcomes to be derived directly from empirical data without the need for intervening modeling of any type, be it modeling of a material law or modeling…

Free energy calculations are widely used tools in computational chemistry, but their dependence on the assignment of partial charges during force field parametrization reduces their accuracy and reproducibility. In this work, we highlight…

Atomistic simulations of properties of materials at finite temperatures are computationally demanding and require models that are more efficient than the ab initio approaches. Machine learning (ML) and artificial intelligence (AI) address…

Machine learning (ML) methods have become powerful tools for predicting material properties with near first-principles accuracy and vastly reduced computational cost. However, the performance of ML models critically depends on the quality,…

Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however, how accurately they describe anharmonic properties, which…