Related papers: Energy Continuity in Degenerate Density Functional…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…
Density functional theory has made great success in solid state physics, quantum chemistry and in computational material sciences. In this work we show that density functional theory could shed light on phase transitions and entanglement at…
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…
The escape of energy injected into one site in a disordered chain of nonlinear oscillators is examined numerically. When the disorder has a `fractal' pattern, the decay of the residual energy at the injection site can be fit to a stretched…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
We report lowest-order series expansions for primary matrix functions of quantum states based on a perturbation theory for functions of linear operators. Our theory enables efficient computation of functions of perturbed quantum states that…
We revisit the dark degeneracy that arises from the Einstein equations relating geometry to the total cosmic substratum but not resolving its individual components separately. We establish the explicit conditions for the dark degeneracy in…
We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…
The energy band structures caused by self-energy shifting that results in bound energy levels broadening and merging in warm dense aluminum and beryllium are observed. An energy band theory for warm dense matter (WDM) is proposed and a new…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
In the paper the rescaled occupation time fluctuation process of a certain empirical system is investigated. The system consists of particles evolving independently according to \alpha-stable motion in R^d, \alpha<d<2\alpha. The particles…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
The treatment of degenerate states within Kohn-Sham density functional theory (KS-DFT) is a problem of longstanding interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion…
The fragmentation of thermalized sources is studied using a version of the Statistical Multifragmentation Model which employs state densities that take the pairing gap in the nuclear levels into account. Attention is focused on the…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
We study interacting electrons in a periodic potential and a uniform magnetic field ${\bf B}$ taking the spin-orbit interaction into account. We first establish a perturbation expansion for those electrons with respect to the Bloch states…
The formalism of Kohn and Sham uses a specific (model) hamiltonian which highly simplifies the many-electron problem to that of noninteracting fermions. The theorem of Hohenberg and Kohn tells us that, for a given ground state density, this…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
A new scheme of the iterative perturbation theory is proposed for the strongly correlated electron systems with orbital degeneracy. The method is based on the modified self-energy of Yeyati, et al. which interpolates between the weak and…