Related papers: Development of ab initio Hubbard parameter calcula…
The theoretical analysis of $\bar{p}-\Lambda \oplus p-\bar{\Lambda}$ correlation function in 10% most central Au+Au collisions at RHIC energy $\sqrt{s_{NN}}=200$ GeV shows that the contribution of residual correlations is the necessary…
The magnetic, noncollinear parametrization of Dudarev's DFT+$U$ method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+$U$ total energy functional, and the calculation of forces and…
We present a unified theoretical framework for parametric low-rank approximation, a research area devoted to the development of efficient algorithms that act as adaptive alternatives of traditional methods such as Singular Value…
A recently proposed extension of the interaction flow method is applied to exemplary cases of selected physical and methodical parameters for the two-dimensional Hubbard model away from half-filling and perfect nesting. In this scheme, the…
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
As a universal quantum mechanical approach to the dynamical many-body problem, the time-dependent density functional theory (TDDFT) might be inadequate to describe crucial observables that rely on two-body evolution behavior, like the…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
Within contemporary hadron physics there are two common methods for determining the momentum-dependence of the interaction between quarks: the top-down approach, which works toward an ab initio computation of the interaction via direct…
In this paper, we propose a novel adaptive stochastic extended iterative method, which can be viewed as an improved extension of the randomized extended Kaczmarz (REK) method, for finding the unique minimum Euclidean norm least-squares…
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…
We study the Hubbard model with time-reversal invariant flux and spin-orbit coupling and position-dependent onsite energies on the kagome lattice, using numerical and analytical methods. In particular, we perform calculations using real…
By means of the linear parameter-varying (LPV) Fundamental Lemma, we derive novel data-driven predictive control (DPC) methods for LPV systems. In particular, we present output-feedback and state-feedback-based LPV-DPC methods with terminal…
In earlier work we showed how the low energy behavior of the symmetric Anderson model in a magnetic field $H$ could be described in terms of field dependent renormalized quasiparticles. Here we extend the approach to the non-symmetric…
We study the two-dimensional Hubbard model in the weak-coupling regime and compare the self-energy obtained from various approximate diagrammatic schemes to the result of diagrammatic Monte Carlo simulations, which sum up all weak-coupling…
Given a set of response observations for a parametrized dynamical system, we seek a parametrized dynamical model that will yield uniformly small response error over a range of parameter values yet has low order. Frequently, access to…
This study performs parameter inference in a partial differential equations system of pulmonary circulation. We use a fluid dynamics network model that takes selected parameter values and mimics the behaviour of the pulmonary haemodynamics…