Related papers: Combining density functional theory with macroscop…
The ever-growing intersection of quantum electrodynamics (QED) and molecular processes has shown remarkable and unanticipated advancements in altering molecular properties and reactivity by exploiting light-matter couplings. In recent…
We present the theoretical derivation and numerical implementation of the linear response equations for relativistic quantum electrodynamical density functional theory (QEDFT). In contrast to previous works based on the Pauli-Fierz…
Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density approximation (LDA) or…
In the paper we calculate the frequency shift induced on a photon by the interaction with a low density electronic plasma. The technique is the standard perturbation theory of quantum electrodynamics, taking into account the many body…
Dynamical mean-field theory (DMFT) has been employed in conjunction with density functional theory (DFT+DMFT) to investigate the metal-insulator transition (MIT) of strongly correlated $3d$ electrons due to quantum confinement. We shed new…
Nuclear matter is studied within the Density Functional Theory (DFT) framework. Our method employs a finite number of nucleons in a box subject to periodic boundary conditions, in order to simulate infinite matter and study its response to…
Understanding physical properties of quantum emitters strongly interacting with quantized electromagnetic modes is one of the primary goals in the emergent field of waveguide quantum electrodynamics (QED). When the light-matter coupling…
Periodically-driven quantum systems can exhibit a plethora of intriguing non-equilibrium phenomena that can be analyzed using Floquet theory. Naturally, Floquet theory is employed to describe the dynamics of atoms interacting with intense…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
Structuring the photon density of states and light-matter coupling in optical cavities has emerged as a promising approach to modifying the equilibrium properties of materials through strong light-matter interactions. In this article, we…
Light-matter interaction dynamics is governed by the strength of local coupling constants, tailored by surrounding electromagnetic structures. Characteristic decay times in dipole-allowed fluorescent transitions are much faster than…
Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…
Recent experiments have revealed ultrastrong coupling between light and matter as a promising avenue for modifying material properties, such as electrical transport, chemical reaction rates, and even superconductivity. Here, we explore…
We investigate a density-functional theory (DFT) approach for an unpolarized trapped dilute Fermi gas in the unitary limit . A reformulation of the recent work of T. Papenbrock [Phys. Rev. A, {\bf 72}, 041602(R) (2005)] in the language of…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
Quantum entanglement, crucial for understanding quantum many-body systems and quantum gravity, is commonly assessed through various measures such as von Neumann entropy, mutual information, and entanglement contour, each with its inherent…