Related papers: Variational Density Functional Perturbation Theory…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
A comprehensive theory for electronic transport in itinerant ferromagnets is developed. We first show that the Q-field theory used previously to describe a disordered Fermi liquid also has a saddle-point solution that describes a…
The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…
New method is developed for calculation of single-particle occupation numbers in finite Fermi systems of interacting particles. It is more accurate than the canonical distribution method and gives the Fermi-Dirac distribution in the limit…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
First-principles density functional theory methods are used to investigate the structure, energetics, and vibrational motions of the neutral vacancy defect in diamond. The measured optical absorption spectrum demonstrates that the…
We study the temperature-dependent optical properties of gold over a broad energy spectrum covering photon energies below and above the interband threshold. We apply a semi-analytical Drude-Lorentz model with temperature-dependent…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
The modulation is analyzed from the analytical properties of zeros of free fermionic partition function on the complex plane of wave numbers. It is shown how these properties are related to the oscillations of correlation functions. This…
The kinetic theory of the Fermi liquid is applied to finite nuclei. The nuclear collective motion is treated in terms of the observable variables: particle density, current density, pressure etc. The nuclear dynamics is influenced strongly…
We have conducted a thorough theoretical and numerical investigation of the electronic susceptibility, polarizability, plasmons, their damping rates, as well as the static screening in pseudospin-1 Dirac cone materials with a flat band, or…
We study amorphous solids with strong elastic disorder and find an un-jamming instability that exists, inter alia, in an harmonic model built using Euclidean random matrices (ERM). Employing the Zwanzig-Mori projection operator formalism…
The simplest density functional theory due to Thomas, Fermi, Dirac and Weizsacker is employed to describe the non-equilibrium thermodynamic evolution of an electron gas. The temperature effect is introduced via the Fermi-Dirac entropy,…
Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…
We present a graphical analysis of the adiabatic connections underlying double-hybrid density-functional methods that employ second-order perturbation theory. Approximate adiabatic connection formulae relevant to the construction of these…
Beyond the dielectric continuum description initiated by Marcus theory, the nowadays standard theoretical approach to study electron transfer (ET) reactions in solution or at interfaces is to use classical force field or ab initio Molecular…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…