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Discontinuous Galerkin (DG) discretizations with exact representation of the geometry and local polynomial degree adaptivity are revisited. Hybridization techniques are employed to reduce the computational cost of DG approximations and…
The process of momentum and energy transfer between a massive body and a background medium it is moving through is known as dynamical friction (DF). It is key to our understanding of many astrophysical systems. We present a series of…
Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…
In this paper, we present a numerical algorithm for the accurate and efficient computation of the convolution of the frequency domain layered media Green's function with a given density function. Instead of compressing the convolution…
The increasing penetration of renewable energy sources, characterised by low inertia and intermittent disturbances, presents substantial challenges to power system stability. As critical indicators of system stability, frequency dynamics…
We introduce a versatile method to compute electronic steady state properties of strongly correlated extended quantum systems out of equilibrium. The approach is based on dynamical mean-field theory (DMFT), in which the original system is…
The Kubo-Greenwood (KG) formula is often used in conjunction with Kohn-Sham (KS) density functional theory (DFT) to compute the optical conductivity, particularly for warm dense mater. For applying the KG formula, all KS eigenstates and…
We use the Nonequilibrium Green's Function (NEGF) method to perform real-time simulations of the ultrafast electron dynamics of photoexcited donor-C60 complexes modeled by a Pariser-Parr-Pople Hamiltonian. The NEGF results are compared to…
Analyzing the motion of multiple biological agents, be it cells or individual animals, is pivotal for the understanding of complex collective behaviors. With the advent of advanced microscopy, detailed images of complex tissue formations…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques to derive bath and energy resolved expressions for…
The key feature of nonlocal kinetic energy functionals is their ability to reduce to the Thomas-Fermi functional in the regions of high density and to the von Weizs\"acker functional in the region of low density/high density gradient. This…
We present derivation and implementation of the Multi-Configurational Strong-Field Approximation with Gaussian nuclear Wave Packets (MC-SFA-GWP) -- a version of the molecular strong-field approximation which treats all electronic and…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
In this study, we address the challenge of obtaining a Green's function operator for linear partial differential equations (PDEs). The Green's function is well-sought after due to its ability to directly map inputs to solutions, bypassing…
We apply the non-equilibrium Green function (NEGF) method to microscopically evaluate fission cross sections for the neutron induced $^{235}$U$(n,f)$ reaction. While the model space was restricted only to seniority zero configurations in…
A fast time propagation method for nonequilibrium Green's functions based on the generalized Kadanoff--Baym Ansatz (GKBA) is applied to a lattice system with a symmetry-broken equilibrium phase, namely an excitonic insulator. The adiabatic…
Nonequilibrium dynamical mean-field theory (DMFT) is developed for the case of the charge-density-wave ordered phase. We consider the spinless Falicov-Kimball model which can be solved exactly. This strongly correlated system is then placed…
A system of equations resulting from an approximation of the equation of motion of Green functions for correlated electron systems is usually solved using Matsubara technique. In this work we propose an alternative method which works…
The non-equilibrium Green's function gives access to one-body observables for quantum systems. Of particular interest are quantities such as density, currents, and absorption spectra which are important for interpreting experimental results…