Related papers: A composite ansatz for the calculation of dynamica…
In this paper, a new method based on Greens function theory and Fourier transform analysis has been proposed for calculating band structure with high accuracy and low processing time. This method utilizes sampling of potential energy in…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
The disorder averaged single-particle Green's function of electrons subject to a time-dependent random potential with long-range spatial correlations is calculated by means of bosonization in arbitrary dimensions. For static disorder our…
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
We compute the dynamical structure factor S(q,tau) of an elastic medium where force dipoles appear at random in space and in time, due to `micro-collapses' of the structure. Various regimes are found, depending on the wave vector q and the…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
Understanding radiative transfer in random media like micro/nanoporous and particulate materials, allows people to manipulate the scattering and absorption of radiation, as well as opens new possibilities in applications such as imaging…
We calculate the low-temperature spectral function of the symmetric single impurity Anderson model using a recently proposed dynamical exchange-correlation (xc) field formalism. The xc field, coupled to the one-particle Green's function, is…
We propose a fast and versatile algorithm to calculate local and transport properties such as conductance, shot noise, local density of state or local currents in mesoscopic quantum systems. Within the non equilibrium Green function…
We review the non-relativistic Green's-function approach to the kinetic equations for Fermi liquids far from equilibrium. The emphasis is on the consistent treatment of the off-shell motion between collisions and on the non-instant and…
Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation…
Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking…
We derive an integration by parts formula for functionals of determinantal processes on compact sets, completing the arguments of [4]. This is used to show the existence of a configuration-valued diffusion process which is non-colliding and…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
There has been considerable interest in properties of condensed matter at finite temperature, including non-equilibrium behavior and extreme conditions up to the warm dense matter regime. Such behavior is encountered, e.g., in experimental…
A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear…
Developing a reliable kinetic energy density functional within orbital-free density functional theory remains a long-standing challenge, particularly for atomic and molecular systems. A major difficulty lies in the absence of a systematic…
A mixture of factor analyzers is a semi-parametric density estimator that generalizes the well-known mixtures of Gaussians model by allowing each Gaussian in the mixture to be represented in a different lower-dimensional manifold. This…