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A method for the estimation of electron density from the ratio of the wave magnetic and electric field amplitude of whistler waves is developed. Near the geomagnetic equator, whistler wave normals are mainly close to the direction of the…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…
Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…
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…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Charge density is central to density functional theory (DFT), as it fully defines the ground-state properties of a material system. Obtaining it with high accuracy is a computational bottleneck. Existing machine learning models are…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Recent reviews in ultrafast electron diffraction (UED) have claimed that relativistic electrons exhibit enhanced elastic scattering efficiency, frequently quantified as a \gamma^2 increase in the differential cross section. These claims,…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While decades of theoretical work have produced…
We develop an effective field theory (EFT) framework to perform an analytic calculation for energy correlator observables computed on groomed heavy-quark jets. A soft-drop grooming algorithm is applied to a jet initiated by a massive quark…
Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…
Transport and the approach to equilibrium in interacting classical and quantum systems is a challenging problem of both theoretical and experimental interest. One useful organizing principle characterizing equilibration is the dissipative…
The strong variations of energetic electron fluxes in the Earth's inner magnetosphere are notoriously hard to forecast. Developing accurate empirical models of electron fluxes from low to high altitudes at all latitudes is therefore useful…
Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electron correlation effects in these systems. Here, we show that…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
In this work, we mainly present the optimal convergence rates of the temporally second-order finite element scheme for solving the electrohydrodynamic equation. Suffering from the highly coupled nonlinearity, the convergence analysis of the…
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory…