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A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…

Computational Physics · Physics 2021-11-24 Jean-Luc Fattebert

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…

Materials Science · Physics 2007-05-23 Werner A. Hofer , Krisztian Palotas

The density-matrix rho(r, r') of a spherically symmetric system can be expanded as a Fourier-Legendre series of Legendre polynomials Pl(cos(theta) = r.r'/rr'). Application is here made to harmonically trapped electron pairs (i.e.…

Atomic Physics · Physics 2009-09-23 Sebastien Ragot , Maria Belen Ruiz

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…

Chemical Physics · Physics 2014-08-12 Paul E. Grabowski , Kieron Burke

A quasi-potential approximation to the Navier-Stokes equation for low viscosity fluids is developed to study pattern formation in parametric surface waves driven by a force that has two frequency components. A bicritical line separating…

patt-sol · Physics 2019-06-19 Wenbin Zhang , Jorge Vinals

We study Maxwell's equations in random media with small fluctuations of the electric permittivity. We consider a setup where the waves propagate toward a preferred direction, called range. We decompose the electromagnetic wave field in…

Analysis of PDEs · Mathematics 2016-01-05 Liliana Borcea , Josselin Garnier

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

Materials Science · Physics 2023-04-21 Martin-Isbjörn Trappe , William C. Witt , Sergei Manzhos

The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…

Mesoscale and Nanoscale Physics · Physics 2020-12-02 Saunak Das , Johannes Fiedler , Oliver Staufert , Michael Walter , Stefan Yoshi Buhmann , Martin Presselt

In this paper, we discuss the transport phenomena of electromagnetic waves in a two-dimensional random system which is composed of arrays of electrical dipoles, following the model presented earlier by Erdogan, et al. (J. Opt. Soc. Am. B…

Soft Condensed Matter · Physics 2009-11-10 Ken Wang , Zhen Ye

Density scaling has a rich history in density functional theory, providing exact conditions for use in the construction of ever more accurate approximations to the unknown exchange-correlation functional. We define a conjugate potential…

Other Condensed Matter · Physics 2009-06-02 Peter Elliott , Kieron Burke

We explore dynamics of a density pulse induced by a local quench in a one-dimensional electron system. The spectral curvature leads to an "overturn" (population inversion) of the wave. We show that beyond this time the density profile…

Strongly Correlated Electrons · Physics 2015-03-13 I. V. Protopopov , D. B. Gutman , P. Schmitteckert , A. D. Mirlin

A formalism is presented for analytically obtaining the probability density function, (P_{n}(s)), for the random distance (s) between two random points in an (n)-dimensional spherical object of radius (R). Our formalism allows (P_{n}(s)) to…

Mathematical Physics · Physics 2009-11-07 Shu-Ju Tu , Ephraim Fischbach

We develop the basic building blocks of a frequency domain framework for drawing statistical inferences on the second-order structure of a stationary sequence of functional data. The key element in such a context is the spectral density…

Statistics Theory · Mathematics 2013-05-10 Victor M. Panaretos , Shahin Tavakoli

Comparison of two probability density/mass functions (PDF/PMFs) is ubiquitous in various forms of scientific analysis, including machine learning, optimization problems, and hypothesis tests. A copious amount of distance metrics have…

Nuclear Experiment · Physics 2026-04-16 Nafis Fuad

Resonance states of a two-electron quantum dot are studied using a variational expansion with both real basis-set functions and complex scaling methods. We present numerical evidence about the critical behavior of the density of states in…

Other Condensed Matter · Physics 2010-08-26 Federico M. Pont , Omar Osenda , Pablo Serra

The method of effective field theories (EFTs) is developed for the scattering of two particles at wavelengths which are large compared to the range of their interaction. It is shown that the renormalized EFT is equivalent to the effective…

Nuclear Theory · Physics 2008-11-26 U. van Kolck

In this paper we show that the limiting distribution of the real and the imaginary part of the double Fourier transform of a stationary random field is almost surely an independent vector with Gaussian marginal distributions, whose variance…

Probability · Mathematics 2017-08-29 Magda Peligrad , Na Zhang

I propose to use Hamiltonians which contain two-dimensional and three-dimensional kinetic terms for the description of two-dimensional systems in physics. As a model system the evolution of three-dimensional wavefunctions in the presence of…

Condensed Matter · Physics 2007-05-23 R. Dick

We investigate the spectral properties of a class of hard-wall bounded systems, described by potentials exhibiting domain-wise different local symmetries. Tuning the distance of the domains with locally symmetric potential from the hard…

Other Condensed Matter · Physics 2019-01-23 I. Kiorpelidis , F. K. Diakonos , G. Theocharis , V. Pagneux , O. Richoux , P. Schmelcher , P. A. Kalozoumis

We present an extensive comparative study of ground-state densities and pair distribution functions for electrons confined in two-dimensional parabolic quantum dots over a broad range of coupling strength and electron number. We first use…

Mesoscale and Nanoscale Physics · Physics 2007-05-23 M. Gattobigio , P. Capuzzi , M. Polini , R. Asgari , M. P. Tosi
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