Related papers: Multi-scale approach to first-principles electron …

Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…

Theoretical treatments of tunneling in electronic devices are often based on one-dimensional (1D) approximations. Here we show that for many nanoscale devices, such as widely studied semiconductor gate-defined quantum dots, 1D…

We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…

We test the applicability of density functional theory (DFT) to spectral perturbations taking an example of a Cs atom surrounded by superfluid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the…

Beamspace processing is an emerging technique to reduce baseband complexity in massive multiuser (MU) multiple-input multiple-output (MIMO) communication systems operating at millimeter-wave (mmWave) and terahertz frequencies. The high…

The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…

In this paper, we describe a mathematical model and a numerical simulation method for the condenser component of a novel two-phase thermosyphon cooling system for power electronics applications. The condenser consists of a set of…

We have developed a method to simulate multiple electron scattering in a vacuum barrier using real-space single-electron wavefunctions of the separate surfaces. The tunnelling current is calculated to first order in the Dyson series. In…

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…

Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…

Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…

We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…

Charge transport in disordered two-dimensional (2D) systems showcases a myriad of unique phenomenologies that highlight different aspects of the underlying quantum dynamics. Electrons in such systems undergo a crossover from ballistic…

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…

Photonic computing has emerged as a promising platform for accelerating computational tasks with high degrees of parallelism, such as image processing and neural network. We present meta-DFT (discrete Fourier transform), a single layer…

Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…

We propose a theory of optically-induced currents in dielectrics and wide-gap semiconductors exposed to a non-resonant ultrashort laser pulse with a stabilized carrier-envelope phase. In order to describe strong-field electron dynamics,…

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…

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…

We show how to apply the macroscopic fluctuation theory (MFT) of Bertini, De Sole, Gabrielli, Jona-Lasinio, and Landim to study the current fluctuations of diffusive systems with a step initial condition. We argue that one has to…