Related papers: Full-Potential Multiple Scattering Theory with Spa…
We present a Full Potential Multiple Scattering (FP-MS) scheme for the interpretation of several X-ray spectroscopies that is a straightforward generalization of the more conventional Muffin-Tin (MT) version. Like this latter, it preserves…
The multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between the atomic configurations and site potentials, and hence provides an efficient way to…
We present a new approach to real-space multiple-scattering theory for molecules and clusters, based on the two-potential (distorted-wave) Lippmann-Schwinger equation formalism. Our approach uses a recently developed form [D. L. Foulis,…
The multiple scattering theory (MST) is a Green's function method that has been widely used in electronic structure calculations for crystalline disordered systems. The key property of the MST method is the scattering path matrix (SPM) that…
We present a numerically efficient and accurate Multiple Scattering formalism, which is a generalization of the Multiple Scattering method with a truncated basis set [X. -G. Zhang and W. H. Butler, Phys. Rev. B 46,7433 (1992)]. Compared to…
Links between two well known methods: methods of zero-range and non-overlapped (muffin-tin) potentials are discussed. Some difficulties of the method of zero-range potentials and its possible elimination are discussed. We argue that such…
Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of $N$ scatterers. Wave-functions are expanded in a spherical-wave basis on…
Screened spherical wave (SSW) of the Hankel function features the complete, minimal and short-ranged basis set, presenting a compact representation for electronic systems. In this work, we report the implementation of full-potential (FP)…
We present a numerical approach to the solution of elastic phonon scattering problems based on a frequency domain decomposition of the atomistic equations of motion and the use of perfectly matched layer or PML boundaries. Unlike MD…
We present a time domain method to solve quantum scattering by an arbitrary potential of finite range. The scattering wave function in full space can be obtained, including the near field, the mid field (i.e. Fresnel region) and the far…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
In this work, the phase function method (PFM) is employed for the first time to explicitly construct scattering wavefunctions for the $\alpha\alpha$ system using a single-term Morse potential. Unlike earlier PFM-based studies that primarily…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…
The multiple scattering method T-matrix (MSTMM) can be used to solve the electromagnetic response of systems consisting of many compact scatterers, retaining a good level of accuracy while using relatively few degrees of freedom, largely…
An exact time-dependent solution for the wave function $\psi(r,t)$ of a particle moving in the presence of an asymmetric rectangular well/barrier potential varying in one dimension is obtained by applying a novel for this problem approach…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
We develop a quasi-normal mode theory (QNMT) to calculate a system's scattering $S$ matrix, simultaneously satisfying both energy conservation and reciprocity even for a small truncated set of resonances. It is a practical reduced-order…
The elastic neutron-${}^3\mathrm{H}$ scattering at intermediate energies is studied using rigorous integral equations solved in the momentum-space partial-wave basis. The four-particle transition operators are expanded into…
A universal numerical method is developed for the investigation of magnetic neutron scattering. By applying the pseudospectral-time-domain (PSTD) algorithm to the spinor version of the Schr\"odinger equation, the evolution of the spin-state…
We develop a scattering theory to investigate the multi-photon transmission in a one-dimensional waveguide in the presence of quantum emitters. It is based on a path integral formalism, uses displacement transformations, and does not…