相关论文: Energy function for grain boundary plane orientati…

We propose an iterative method of energy flow shaping in the focal region with the amplitude, phase and polarization modulation of incident light. By using an iterative optimization based on the diffraction calculation with help of the fast…

A discrete model and the regular solution approximation are applied to describe the effect of grain boundary motion on grain boundary phase transformations in a binary alloy. The model predicts all thermodynamic properties of the grain…

New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…

The dynamics of a charged relativistic particle in electromagnetic field of a rotating magnetized celestial body with the magnetic axis inclined to the axis of rotation is studied. The covariant Lagrangian function in the rotating reference…

Graph neural networks are a popular variant of neural networks that work with graph-structured data. In this work, we consider combining graph neural networks with the energy-based view of Grathwohl et al. (2019) with the aim of obtaining a…

Advanced telescopes, such as ALMA and JWST, are likely to show that the chemical universe may be even more complex than currently observed, requiring astrochemical modelers to improve their models to account for the impact of new data.…

Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine learning techniques have been recently proposed to learn CG…

The generalized stacking fault (GSF) energy surfaces have received considerable attention due to their close relation to the mechanical properties of solids. We present a detailed study of the GSF energy surfaces of silicon within the…

DFT calculations yield useful ground-state energies and densities, while Green's function techniques (such as $GW$) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange-correlation of DFT…

We overview some of theory and phenomenology aspects of high energy factorization. In the theory part we focus on basic equations of high energy factorization i.e. BFKL, CCFM, BK. In the phenomenology part we focus on forward-central jets…

This review is a tutorial for scientists interested in the problem of protein structure prediction, particularly those interested in using coarse-grained molecular dynamics models that are optimized using lessons learned from the energy…

Motivated by an earlier work on fractional-action cosmology with a periodic weight function [1], we extend it by choosing a power-law weight function in the action. In this approach, we obtain a varying gravitational coupling constant. We…

Statistical thermodynamics basis of energy and residue position fluctuations is explained for native proteins. The protein and its surroundings are treated as a canonical system with emphasis on the effects of energy exchange between the…

We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces from a learned potential yields structures with similar or…

We discuss the GUDE functionals which consist of pion exchanges derived from chiral effective field theory and a Skyrme-like part. Certain pion terms lead to significant improvements in the description of ground-state energies, indicating…

We demonstrate that a machine learning framework based on kernel ridge regression can encode and predict the self-energy of one-dimensional Hubbard models using only mean-field features such as static and dynamic Hartree-Fock quantities and…

We present a unified framework for the calculation of defect energies for those defects that can be represented as a superposition of isolated dislocations, and obtain both self and interaction energies of combinations of grain boundaries…

An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…

We compute holographically the expectation value of the energy density sourced, in a strongly-coupled CFT, by a quark with large but finite mass (or equivalently, small but finite Compton radius) undergoing arbitrary motion. The resulting…

We report on scanning tunneling microscopy and spectroscopy of grain boundaries in highly oriented pyrolytic graphite. Grain boundaries showed a periodic structure and an enhanced charge density compared to the bare graphite surface. Two…