相关论文: Frozen-Density Embedding Theory based simulations …

The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review…

We present an extensive numerical study of ground-state properties of confined repulsively interacting fermions on one-dimensional optical lattices. Detailed predictions for the atom-density profiles are obtained from parallel Kohn-Sham…

We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…

An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the…

We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…

The thermodynamics of the inhomogeneous one-dimensional repulsive fermionic Hubbard model with parabolic confinement is studied by a density-functional theory approach, based on Mermin's generalization to finite temperatures. A…

The formation of clusters at sub-saturation densities constitutes an essential feature for a reliable modelization of the nuclear matter equation of state (EoS). Phenomenological models that make use of energy density functionals (EDFs)…

We present a general embedding theory of electronic excitations of a relatively small, localized system in contact with an extended, chemically complex environment. We demonstrate how to include the screening response of the environment…

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…

A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…

We investigate finite particle systems of cold atoms bound in a local potential V(r). We derive the ground state energy and the particle density using a recently developed semiclassical theory (2008 Phys. Rev. Lett. 100 200408), and…

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET…

We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…

One-particle reduced density matrix functional theory would potentially be the ideal approach for describing Bose-Einstein condensates. It namely replaces the macroscopically complex wavefunction by the simple one-particle reduced density…

An extended electron model fully recovers many of the experimental results of quantum mechanics while it avoids many of the pitfalls and remains generally free of paradoxes. The formulation of the many-body electronic problem here resembles…

Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…

We present a comprehensive phenomenological analysis of the calorimetric electron capture (EC) decay spectrum of $^{163}$Ho as measured by the HOLMES experiment. Using high-statistics data, we unfold the instrumental energy resolution from…

We study the association and dissociation dynamics of weakly bound heteronuclear Feshbach molecules using transverse RF-fields for expected parameters accessible through the microgravity environment of NASA's Cold Atom Laboratory (CAL)…

This thesis describes the development of the density matrix embedding theory (DMET) and its applications to lattice strongly correlated electron problems, including a review of DMET theory and algorithms (Ch 2), investigation of finite size…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…