相关论文: Natural optical activity from density-functional p…

The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…

The asymptotic behavior of the optical potential, describing elastic scattering of a charged particle $\alpha$ off a bound state of two charged, or one charged and one neutral, particles at small momentum transfer $\Delta_{\alpha}$ or…

Optically active artificial structures have attracted tremendous research attention. Such structures must meet two requirements: Lack of spatial inversion symmetries and, a condition usually not explicitly considered, the structure shall…

This paper aims to maximize optical force and torque on arbitrary micro- and nano-scale objects using numerically optimized structured illumination. By developing a numerical framework for computer-automated design of 3d vector-field…

We analyze the ponderomotive action experienced by a small spherical particle immersed in an optical field, in relation to the internal energy flows (optical currents) and their spin and orbital constituents. The problem is studied…

Quantifying materials' dynamical responses to external electromagnetic fields is central to understanding their physical properties. Here we present an implementation of the density functional perturbation theory for the computation of…

The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization problems. An efficient minimization method uses a selfconsistent field (SCF) solution of large eigenvalue…

Elastic scattering of antiprotons off $^4$He, $^{12}$C, and $^{16,18}$O is described for the first time with a totally microscopic approach based on the calculation of an optical potential (OP) describing the antiproton-target interaction.…

Single fluorescent molecules, behaving as ideal electric dipole emitters, are powerful nanoscopic probes of complex optical fields. Here, this property is exploited to precisely map the polarization and vectorial structure of tightly…

We calculate the optical properties of a series of passivated non-stoichiometric CdSe clusters using two first-principles approaches: time-dependent density functional theory within the local density approximation, and by solving the…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

It has long been understood that dilute samples of chiral molecules such as rarefied gases should exhibit Rayleigh optical activity. We extend the existing theory by accounting for molecular dynamics and correlations, thus obtaining a more…

We compute the fourth order action in perturbation theory for scalar and second order tensor perturbations for a minimally coupled single field inflationary model, where the inflaton's lagrangian is a general function of the field's value…

In this paper we take a look at Automatic Differentiation through the eyes of Tensor and Operational Calculus. This work is best consumed as supplementary material for learning tensor and operational calculus by those already familiar with…

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…

Measurement of fusion excitation functions for stable nuclei has largely been restricted to nuclei with significant natural abundance. Typically, to investigate neighboring nuclei with low natural abundance has required obtaining…

Molecular dynamics calculations were preformed on organic crystals 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium tosylate (DAST) and 4-N,N-dimethylamino-4'-N'-methylstilbazolium 2,4,6-trimethylbenzenesulfonate (DSTMS). Vibrational modes of…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

We propose efficient algorithms for classically simulating fermionic linear optics operations applied to non-Gaussian initial states. By gadget constructions, this provides algorithms for fermionic linear optics with non-Gaussian…

The observations in many applications consist of counts of discrete events, such as photons hitting a dector, which cannot be effectively modeled using an additive bounded or Gaussian noise model, and instead require a Poisson noise model.…