相关论文: Unconventional approach to orbital-free density fu…

We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr…

In this paper we revisit the Levy-Perdew-Sahni equation. We establish that the relation implicitly contains the conservation of energy density at every point of the system. The separate contributions to the total energy density are…

Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the energy functional in terms of the…

We study the Green's function of a gauge invariant fermionic operator in a strongly coupled field theory at nonzero temperature and density using a dual gravity description. The gravity model contains a charged black hole in four…

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…

The formalism developed in the first paper of the series [arXiv:0901.1060] is applied to two thermodynamic systems: (i) of three global observables (the energy, the total electron number and the spin number), (ii) of one global observable…

In this paper, we present a completely rigorous formulation of Kohn-Sham density functional theory for spinless fermions living in one dimensional space. More precisely, we consider Schr\"odinger operators of the form $H_N(v,w) = -\Delta +…

We derive a four-component Vlasov equation for a system composed of spin-1/2 fermions (typically electrons). The orbital part of the motion is classical, whereas the spin degrees of freedom are treated in a completely quantum-mechanical…

The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures…

A simple real-space model for the electron wavefunction is suggested, based on a transverse wave with helicity, rotating at mc^2/h. The mapping of the real two-dimensional vector phasor to the complex plane permits this to satisfy the…

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…

Wigner functions are broadly used to probe non-classical effects in the macroscopic world. Here we develop an orbital-free functional framework to compute the 1-body Wigner quasi-probability for both fermionic and bosonic systems. Since the…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…

Two drift-diffusion models for the quantum transport of electrons in graphene, which account for the spin degree of freedom, are derived from a spinorial Wigner equation with relaxation-time or mass- and spin-conserving matrix collision…

We solve the time evolution of the density matrix both for fermions and bosons in the presence of a homogeneous but time dependent external electric field. The number of particles produced by the external field, as well as their…

A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…

The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…

Using spin-density-functional theory, we study the electronic states of a two-dimensional parabolic quantum dot with up to N=58 electrons. We observe a shell structure for the filling of the dot with electrons. Hund's rule determines the…

A novel approach, the fermion-spin transformation to implement the charge-spin separation, is developed to study the low-dimensional $t$-$J$ model. In this approach, the charge and spin degrees of freedom of the physical electron are…

We examine zero-form charges in Vasiliev's four-dimensional bosonic higher spin gravities. These are classical observables given by integrals over noncommutative twistor space of adjoint combinations of the zero-form master fields,…