Related papers: Exact results of dynamical structure factor of Lie…
We study a set of many-body wave-functions of Fermions that are naturally written using momentum space basis and allow for quantum superposition of Fermion occupancy, $\{n_{\bf k}\}$. This {enables} us to capture the fluctuations of the…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…
The response of a one-dimensional fermion system is investigated using Density Functional Theory (DFT) within the Local Density Approximation (LDA), and compared with exact results. It is shown that DFT-LDA reproduces surprisingly well some…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
Over the last three decades a large number of experimental studies on several quasi one-dimensional (1D) metals and quasi1D Mott-Hubbard insulators have produced evidence for distinct spectral features identified with charge-only and…
We develop a microscopic theory of dynamic structure factor to describe the Bogoliubov-Anderson-Goldstone phonon mode and its damping rate in a strongly interacting Fermi gas at finite temperature. It is based on a density functional…
This article reviews how nuclear fission is described within nuclear density functional theory. In spontaneous fission, half-lives are the main observables and quantum tunnelling the essential concept, while in induced fission the focus is…
Quantum fluctuations can disrupt long-range order in one-dimensional systems, and replace it with the universal paradigm of the Tomonaga-Luttinger liquid (TLL), a critical phase of matter characterized by power-law decaying correlations and…
In materials science, the selection of structural descriptors for machine learning protocols strongly influences predictive performance and the degree of physical interpretability that can be achieved from the derived models. Although more…
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem…
We develop a general framework to calculate the many-body density of states (DOS) of isolated and interacting quantum systems. Based on the generalized coherent state formalism and the Simon-Lieb bounds for a quantum partition function, our…
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…
Based on random phase approximation (RPA), we numerically calculate dynamical structure factors of a balanced two-dimensional (2D) Fermi superfluid, and discuss their energy, momentum and interaction strength dependence in the 2D BEC-BCS…
We address the problem of calculating finite-temperature response functions of an experimentally relevant low-dimensional strongly-correlated system: the integrable 1D Bose gas with repulsive \delta-function interaction (Lieb-Liniger…
Superfluidity is a generic feature of various quantum systems at low temperatures and it is in particular important for the description of dynamics of low energy nuclear reactions. The time-dependent density functional theory (TDDFT) is, to…
We reexamine results obtained with the recently proposed density functional theory framework based on forces (force-DFT) [Tschopp et al., Phys. Rev. E 106, 014115 (2022)]. We compare inhomogeneous density profiles for hard sphere fluids to…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…