Related papers: Density functional theory for a model quantum dot:…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
We present a scheme for investigating arbitrary thermal observables in spatially inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble yields any given observable as an explicit hyper-density functional.…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
We consider some aspects of a standard model employed in studies of many-body localization: interacting spinless fermions with quenched disorder, for non-zero filling fraction, here on $d$-dimensional lattices. The model may be recast as an…
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…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
We study transport properties for a quantum dot coupled to normal leads with a pseudogap density of states at zero temperature, using the second-order perturbation theory based on the Keldysh formalism. We clarify that the hybridization…
In this work - the second of a pair of articles - we consider transport through spatially symmetric quantum dots with leads whose widths or positions do not obey the spatial symmetry. We use the semiclassical theory of transport to find the…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
A quantum dot is a sub-micron-scale conducting device containing up to several thousand electrons. Transport through a quantum dot at low temperatures is a quantum-coherent process. This review focuses on dots in which the electron's…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
As a generic model for transport of interacting fermions through a barrier or interstitials in a lattice, quantum Brownian motion in a periodic potential is studied. There is a duality transformation between the continuous coordinate or…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
Drawing on the theory of quantum mechanical stress, we introduce the stress density in density functional theory. In analogy with the Chetty-Martin energy density, the stress density provides a spatial resolution of the contributions to the…
In this work we exploit the integrability of the two-lead Anderson model to compute transport properties of a quantum dot, in and out of equilibrium. Our method combines the properties of integrable scattering together with a…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
Presented here are calculations of the distortion of the density of an electron gas due to the electrostatic field of a proton. Several models based upon the local density approximation (LDA) of density functional theory [linear response…
Density functional theory (DFT) is an indispensable ab initio method in both quantum chemistry and condensed matter physics. Based on recent advancements in reduced density matrix functional theory (RDMFT), a variant of DFT that is believed…