相关论文: Coupling Temperature Distribution with the Single …
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
DNA hybridization is a fundamental reaction with wide-ranging applications in biotechnology. The nearest-neighbor (NN) model provides the most reliable description of the energetics of duplex formation. Most DNA thermodynamics studies have…
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…
The agreement between the fragments' internal and kinetic temperatures with the breakup temperature is investigated using a Statistical Multifragmentation Model which makes no a priori as- sumption on the relationship between them. We thus…
We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the…
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…
A model of a lithium-ion battery containing a cosolvent electrolyte is developed and implemented within the open-source PyBaMM platform. Lithium-ion electrolytes are essential to battery operation and normally contain at least two solvents…
A theoretical description for the radial density profile of a finite number of identical charged particles confined in a harmonic trap is developed for application over a wide range of Coulomb coupling (or, equivalently, temperatures) and…
The single-nucleon potential in hot nuclear matter is investigated in the framework of the Brueckner theory by adopting the realistic Argonne V18 or Nijmegen 93 two-body nucleon-nucleon interaction supplemented by a microscopic three-body…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
We consider transport of dilute two-dimensional electrons, with temperature between Fermi and Debye temperatures. In this regime, electrons form a nondegenerate plasma with mobility limited by potential disorder. Different kinds of…
The interaction of light with a material's electronic system creates an out-of-equilibrium (non-thermal) distribution of optically excited electrons. Non-equilibrium dynamics relaxes this distribution on an ultrafast timescale to a hot…
Dynamic density functionals (DDFs) are popular tools for studying the dynamical evolution of inhomogeneous polymer systems. Here, we present a systematic evaluation of a set of diffusive DDF theories by comparing their predictions with data…
Extended X-ray absorption fine structure (EXAFS) spectra are sensitive to thermal disorder and are often used to probe local lattice dynamics. Variations in interatomic distances induced by atomic vibrations are described by the…
We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…
Competing and intertwined orders including inhomogeneous patterns of spin and charge are observed in many correlated electron materials, such as high-temperature superconductors. Introducing a new development of the constrained-path…
A direct and local deep learning (DL) model for atomic forces is presented. We demonstrate the model performance in bulk aluminum, sodium, and silicon; and show that its errors are comparable to those found in state-of-the-art machine…
We present a method to design driving protocols that achieve fast thermal equilibration of a system of interest using techniques inspired by machine learning training algorithms. For example, consider a Brownian particle manipulated by…
The dynamics of the low energy excitations in a ferromagnet is studied in case a temperature gradient is coupled to the local magnetization. Due to the different time scales of changing temperature and magnetization it is argued that only…
The magnetic properties of the diluted magnetic semiconductors (DMS) (Ga, Mn)As and (Ga, Mn)N are investigated by means of an effective Heisenberg model, whose exchange parameters are obtained from first-principle calculations. The…