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Scattering of electromagnetic waves lies at the heart of most experimental techniques over nearly the entire electromagnetic spectrum, ranging from radio waves to optics and X-rays. Hence, deep insight into the basics of scattering theory…
The recent development of energy-resolving scintillation crystals opens the way to new types of applications and imaging systems. In the context of computerized tomography (CT), it enables to use the energy as a dimension of information…
Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…
In this master thesis, a new approximation scheme to non-relativistic potential scattering is developed and discussed. The starting points are two exact path integral representations of the T-matrix, which permit the application of the…
According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…
A simple stochastic formulation of the multiple scattering representation solution of the classical linear incoherent trapping problem is presented for a broad audience. A clear connection with the alternative Holstein's solution ansatz is…
We show that the model wave functions used to describe the fractional quantum Hall effect have exact representations as matrix product states (MPS). These MPS can be implemented numerically in the orbital basis of both finite and infinite…
In this work, we study the transmission properties of one dimensional finite periodic systems with $\mathcal{PT}$-symmetry. A simple closed form expression is obtained for the total transmittance from a lattice of N cells, that allows us to…
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Optical model potentials for elastic nucleon nucleus scattering are calculated for a number of target nuclides from a full-folding integral of two different realistic target density matrices together with full off-shell nucleon-nucleon…
In this work we address the Multiscale Spectral Generalized Finite Element Method (MS-GFEM) developed in [I. Babu\v{s}ka and R. Lipton, Multiscale Modeling and Simulation 9 (2011), pp. 373--406]. We outline the numerical implementation of…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation.…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
Accurate ro-vibrational energies, eigenfunctions, radial densities, expectation values are presented for the exponential-type Manning-Rosen (MR) potential. Bound states accurate up to ten significant figure are obtained by employing a…
The closed-form $T$ matrices in the $^3S_1$$-$$^3D_1$ channels of EFT($\not/!/!/pi$) for $NN$ scattering with the potentials truncated at order $\mathcal{O}(Q^4)$ are presented with the nonperturbative divergences parametrized in a general…
A new version of the R-matrix Floquet theory for laser-assisted electron-atom scattering is presented. The theory is non-perturbative and applicable to a non-relativistic many-electron atom or ion in a homogeneous linearly polarized field.…
We propose a sampling scheme on the sphere and develop a corresponding spherical harmonic transform (SHT) for the accurate reconstruction of the diffusion signal in diffusion magnetic resonance imaging (dMRI). By exploiting the antipodal…
The relative roles of multiple electron scattering and in-molecule free-space propagation in transmission electron microscopy of small molecules are discussed. It is argued that while multiple scattering tends to have only a moderate effect…