Related papers: FDE-vdW: A van der Waals Inclusive Subsystem Densi…

Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…

A density-functional theory is developed based on the Maxwell--Schr\"odinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and…

We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…

Based on a microscopic model, we use a functional integral approach to evaluate the quantum interaction energy between two neutral atoms. Each atom is coupled to the electromagnetic (EM) field via a dipole term, generated by an electron…

We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…

Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…

The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…

Using dynamical density functional theory (DDFT), we theoretically study Brownian self-diffusion and structural relaxation of hard disks and compare to experimental results on quasi two-dimensional colloidal hard spheres. To this end, we…

Signatures of unconventional superconductivity have been reported in a wide range of van der Waals (vdW) materials. However, their microscopic origin remains unclear due to competing electronic orders, strong spin-orbit coupling, and…

Charged domain walls (CDW) in ferroelectrics are emerging as functional interfaces with potential applications in nonvolatile memory, logic, and neuromorphic computing. However, CDWs in conventional ferroelectrics are vertical, buried, or…

We present a convergence analysis of a finite volume (FV) scheme for the multicomponent compressible Euler system in the framework of dissipative weak (DW) solutions. DW solutions were introduced as a generalized solution framework in…

This paper develops a quantitatively accurate first-principles description for the frequency and the linewidth of collective electronic excitations in inhomogeneous weakly disordered systems. A finite linewidth in general has intrinsic and…

We consider an isotropic spin-degenerate interacting uniform $D$-dimensional electron gas (DDEG) with $D > 1$ within the Luttinger-Ward (LW) formalism. We derive the asymptotically exact semiclassical/infrared limit of the LW functional at…

Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…

The inherent structures ({\it IS}) are the local minima of the potential energy surface or landscape, $U({\bf r})$, of an {\it N} atom system. Stillinger has given an exact {\it IS} formulation of thermodynamics. Here the implications for…

We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

Static correlation error(SCE) inevitably emerges when a dissociation of a covalent bond is described with a conventional denstiy-functional theory (DFT) for electrons. SCE gives rise to a serious overshoot in the potential energy at the…

Van-der-Waals (vdW) ferromagnets have enabled the development of heterostructures assembled from exfoliated monolayers with spintronics functionalities, making it important to understand and ultimately tune their magnetic properties at the…

Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…