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Electricity load forecasting for buildings and campuses is becoming increasingly important as the penetration of distributed energy resources (DERs) grows. Efficient operation and dispatch of DERs require reasonably accurate predictions of…
Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…
We present a machine-learning workflow for the calculation of the infrared spectrum of molecules, and more generally of other temperature-dependent electronic observables. The main idea is to use the Jacobi-Legendre cluster expansion to…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of density functional theory (DFT) hinders the research on large…
Electron-impact ionization cross sections of atoms and molecules are essential for plasma modelling. However, experimentally determining the absolute cross sections is not easy, and ab initio calculations become computationally prohibitive…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of crystal structures has been widely used for structure…
Density functional theory (DFT) is a cornerstone of computational chemistry and materials science, but its computational cost limits its use in large-scale and high-throughput applications. While machine learning has accelerated energy…
In this paper we propose a one-dimensional convolutional neural network (CNN)-based state of charge estimation algorithm for electric vehicles. The CNN is trained using two publicly available battery datasets. The influence of different…
Transport properties of degenerate relativistic electrons along quantizing magnetic fields in neutron star crusts are considered. A kinetic equation is derived for the spin polarization density matrix of electrons. Its solution does not…
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…
We present a local and transferable machine learning approach capable of predicting the real-space density response of both molecules and periodic systems to external homogeneous electric fields. The new method, SALTER, builds on the…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density…
The development of two-dimensional materials has resulted in a diverse range of novel, high-quality compounds with increasing complexity. A key requirement for a comprehensive quantitative theory is the accurate determination of these…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…
We consider the problem of electron transport across a quasi-one-dimensional disordered multiply-scattering medium, and study the statistical properties of the electron density inside the system. In the physical setup that we contemplate,…