Related papers: Variational Density Functional Perturbation Theory…
Lattice anharmonicity is thought to strongly affect vacancy concentrations in metals at high temperatures. It is however non-trivial to account for this effect directly using density functional theory (DFT). Here we develop a deep neural…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
The Fermi surface is an abstract object in the reciprocal space of a crystal lattice, enclosing the set of all those electronic band states that are filled according to the Pauli principle. Its topology is dictated by the underlying lattice…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
Using ordinary Fourier analysis, the asymptotic decay behavior of the density matrix F(r,r') is derived for the case of a metal at a finite electronic temperature. An oscillatory behavior which is damped exponentially with increasing…
Amorphous solids tend to present an abundance of soft elastic modes, which diminish their transport properties, generate heterogeneities in their elastic response, and affect non-linear processes like thermal activation of plasticity. This…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
Through the motivation of the recent discovery of dispersionless regions in the band structure of the delafossites, a model density of states of free fermions including a discontinuity as analytical anomaly is studied. The resulting…
A recently developed Shastry's formalism for energy transport is used to analyze the temporal and spatial behaviors of the energy and heat transport in metals under delta function excitation at the surface. Comparison with Cattaneo's model…
The fission process is a fascinating phenomenon in which the atomic nucleus, a compact self-bound mesoscopic system, undergoes a spontaneous or induced quantum transition into two or more fragments. A predictive, accurate and precise…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
By treating the electron-ion interaction as perturbation in the first-principles Hamiltonian, we have calculated the density response functions of a fluid alkali metal to find an interesting charge instability due to anomalous electronic…
We study the low temperature transport characteristics of a disordered metal in the presence of electron-electron interactions. We compare Hartree-Fock and dynamical mean field theory (DMFT) calculations to investigate the scattering…
Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…
Recent work shows that density functional theory calculations accurately describe materials exhibiting turbostratic disorder between layers of incommensurate constituents. These calculations approximate one of the constituents as a finite…
The background field formalism based on effective actions is a compelling framework for developing an effective field theory for nuclear density functional theory. Among the challenges in carrying out this development is handling both the…
We propose a dynamical theory of low-temperature shear deformation in amorphous solids. Our analysis is based on molecular-dynamics simulations of a two-dimensional, two-component noncrystalline system. These numerical simulations reveal…
Asymmetric nuclear matter is investigated in the low density region below the nuclear saturation density. Microscopic calculations based on the Dirac Brueckner Hartree-Fock (DBHF) approach with realistic nucleon-nucleon potentials are used…