相关论文: Schr\"odinger equations for the square root densit…

We construct a density functional theory (DFT) for the sticky hard sphere (SHS) fluid which, like Rosenfeld's fundamental measure theory (FMT) for the hard sphere fluid [Phys. Rev. Lett. {\bf 63}, 980 (1989)], is based on a set of weighted…

Generalized eigenfunctions of the 3-dimensional relativistic Schr\"odinger operator $\sqrt{\Delta} + V(x)$ with $|V(x)|\le C < x >^{{-\sigma}}$, $\sigma > 1$, are considered. We show that the generalized eigenfunctions can be expressed as…

The $N$-particle wavefunction has too many dimensions for a direct time propagation of a many-body system according to the time-dependent Schr\"odinger equation (TDSE). On the other hand, time-dependent density functional theory (TDDFT)…

The problem of stability of saturated and non-saturated ferromagnetism in the Hubbard model is considered in terms of the one-particle Green's functions. Approximations by Edwards and Hertz and some versions of the self-consistent…

We give formulae for the multiplicities of eigenvalues of generalized rotation operators in terms of generalized Frobenius-Schur indicators in a semisimple spherical tensor category $\mathcal{C}$. In particular, this implies that the entire…

We survey some aspects of the theory of the integrated density of states (IDS) of random Schroedinger operators. The first part motivates the problem and introduces the relevant models as well as quantities of interest. The proof of the…

We establish dispersive estimates and local decay estimates for the time evolution of non-self-adjoint matrix Schr\"odinger operators with threshold resonances in one space dimension. In particular, we show that the decay rates in the…

Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…

We study spectral properties of Schr\"odinger operators on $\RR^d$. The electromagnetic potential is assumed to be determined locally by a colouring of the lattice points in $\ZZ^d$, with the property that frequencies of finite patterns are…

We consider operators with random potentials on graphs, such as the lattice version of the random Schroedinger operator. The main result is a general bound on the probabilities of simultaneous occurrence of eigenvalues in specified distinct…

Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…

We shall consider the Schr\"odinger operators on $\mathbf{R}^2$ with random $\delta$ magnetic fields. Under some mild conditions on the positions and the fluxes of the $\delta$-fields, we prove the spectrum coincides with $[0,\infty)$ and…

A mathematical framework for reduced density matrix functional theory (RDMFT) is proposed. The work is inspired by and generalizes the work by E.H.~Lieb [E.H. Lieb, Int. J. Quant. Chem. 24(1983), pp.243--277] on density-functional theory…

We study the stationary scattering theory for the matrix Schr\"odinger equation on the half line, with the most general boundary condition at the origin, and with integrable selfadjoint matrix potentials. We prove the limiting absorption…

A robust and general solver for the radial Schr\"odinger, Dirac, and Kohn--Sham equations is presented. The formulation admits general potentials and meshes: uniform, exponential, or other defined by nodal distribution and derivative…

We study spectral properties of ergodic random Schr\"odinger operators on $L^2 (\RR^d)$. The density of states is shown to exist for a certain class of alloy type potentials with single site potentials of changing sign. The Wegner estimate…

We show that the matrix element of a local operator between hadronic states gives rise to an unambiguous definition of the associated spatial density. As an explicit example, we consider the charge density of a spinless particle in the rest…

Gas phase density-functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are reported for a data base of 98 ruthenium(II) polypyridine complexes. Comparison with X-ray crystal geometries and with experimental absorption…

Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…

According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…