Related papers: Identity for the second functional derivative of t…
Two forms of relativistic density functional are derived from Dirac equation. Based on their structure analysis model of split electron is proposed. In this model electric charge and mass of electron behave like two point-like particles. It…
This study investigates the impact of exchange-correlation functional choices on the predictive accuracy of multiscale models for charge transport in organic semiconductors (OSCs). A hybrid functional approach is applied to analyze…
The charge distribution is a basic aspect of electrical transport. In this work we investigate the self-consistent charge response of normal-superconducting heterostructures. Of interest is the variation of the charge density due to voltage…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that…
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross-Oliveira-Kohn (GOK) and $N$-centered ensemble formalisms, which are mathematically very similar and…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
We show that a 2-dimensional system of N fermions interacting through a pairwise electric and magnetic singular interactions with Slater initial data preserves its Slater structure over time when N gets large. In other words, the wave…
Some relevant transport properties of solids do not depend only on the spectrum of the electronic Hamiltonian, but on finer properties preserved only by unitary equivalence, the most striking example being the conductance. When interested…
State-of-the-art simulation tools for non-equilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution functions characterised by two different electro-chemical…
The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This permits to obtain an explicit exchange-correlation energy…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
We calculate the single-particle states of a two-dimensional electron gas (2DEG) in a perpendicular quantizing magnetic field, which is periodic in one direction of the electron layer. We discuss the modulation of the electron density in…
The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ…
We generalize the treatment of the electronic spin degrees of freedom in density functional calculations to the case where the spin vector variables employed in the definition of the energy functional can vary in any direction in space. The…
We compare the behavior of the finite-temperature Hartree-Fock model with that of thermal density functional theory using both ground-state and temperature-dependent approximate exchange functionals. The test system is bcc Li in the…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading…