Related papers: Numerically improved computational scheme for the …
The partition function by means of the static path approximation (SPA) plus the random-phase approximation (RPA) treatment can be written as a contour integral form without solving the RPA equations for a separable interaction. This method…
An extension of the Kramers-Kronig method for treatment of polarized infrared reflectance spectra from the face of low-symmetry crystals, where directions of principal dielectric axes depend on frequency, is proposed. It is shown, how to…
A recursive extension of the hybrid tetrahedron method for Brillouin-zone integration is proposed, allowing iterative tetrahedron refinement and significantly reducing the error from the linear tetrahedron method. The Brillouin-zone…
Efficient methods are proposed, for computing integrals appeaing in electronic structure calculations. The methods consist of two parts: the first part is to represent the integrals as contour integrals and the second one is to evaluate the…
We present an automatic, high-order accurate, and adaptive Brillouin zone integration algorithm for the calculation of the optical conductivity with a non-zero but small broadening factor $\eta$, focusing on the case in which a Hamiltonian…
Linear projection schemes like Proper Orthogonal Decomposition can efficiently reduce the dimensions of dynamical systems but are naturally limited, e.g., for convection-dominated problems. Nonlinear approaches have shown to outperform…
Accurately evaluating configurational integrals for dense solids remains a central and difficult challenge in the statistical mechanics of condensed systems. Here, we present a novel tensor network approach that reformulates the…
Calculating dynamical diffraction patterns for X-ray topography and similar x-ray scattering-imaging techniques require the numerical integration of the Takagi-Taupin equations. This is usually performed with a simple second order finite…
This paper presents a high-order accurate numerical quadrature algorithm for evaluating integrals over curved surfaces and regions defined implicitly via a level set of a given function restricted to a hyperrectangle. The domain is divided…
The conductivity in quasi two-dimensional systems is calculated using the quantum kinetic equation. Linearizing the Lenard-Balescu collision integral with the extension to include external field dependences allows one to calculate the…
This paper deals with numerical methods for reconstruction of inhomogeneous conductivities. We use the concept of Generalized Polarization Tensors, which were introduced in [3], to do reconstruction. Basic resolution and stability analysis…
We describe an efficient numerical approach to calculate the longitudinal and transverse Kubo conductivities of large systems using Bastin's formulation. We expand the Green's functions in terms of Chebyshev polynomials and compute the…
Optical data is encoded with information on the microscopic interaction between charge carriers. For an electron-phonon system, the Eliashberg equations apply and a Kubo formula can be used to get the infrared conductivity. The task of…
Time-resolved optical conductivity is an oft-used tool to interrogate quantum materials driven out of equilibrium. Theoretically calculating this observable is a complex topic with several approaches discussed in the literature. Using a…
This paper presents a unified approach to the modeling and computation of the Kubo conductivity of incommensurate bilayer heterostructures at finite temperature. Firstly, we derive an expression for the large-body limit of Kubo-Greenwood…
We study the decomposition of the Coulomb integrals of periodic systems into a tensor contraction of six matrices of which only two are distinct. We find that the Coulomb integrals can be well approximated in this form already with small…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
This paper proposes a tensor-based parameter estimation algorithm for sensing in an intelligent reflecting surface-assisted system. We present a higher-order singular value decomposition-based solution that exploits the tensor structure of…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
The optical conductivity contains relevant information on the properties of correlated electron systems. In infinite dimensions, where dynamical mean field theory becomes exact, vertex corrections can be neglected and the conductivity…