arXiv subjects

K. Capelle

Publications and source records attributed to K. Capelle.

49 records · Page 3Linked to original sources

arXiv2003

Density-functional calculation of ionization energies of current-carrying atomic states

Current-density-functional theory is used to calculate ionization energies of current-carrying atomic states. A perturbative approximation to full current-density-functional theory is implemented for the first time, and found to be numerically feasible. Different parametrizations for the current-dependence of the density functional are critically compared. Orbital currents in open-shell atoms turn out to produce a small shift in the ionization energies. We find that modern density functionals have reached an accuracy at which small current-related terms appearing in open-shell configurations are not negligible anymore compared to the remaining difference to experiment.

cond-mat.mtrl-sci↗

arXiv2003

Variational calculation of many-body wave functions and energies from density-functional theory

A generating coordinate is introduced into the exchange-correlation functional of density-functional theory (DFT). The many-body wave function is represented as a superposition of Kohn-Sham (KS) Slater determinants arising from different values of the generating coordinate. This superposition is used to variationally calculate many-body energies and wave functions from solutions of the KS equation of DFT. The method works for ground and excited states, and does not depend on identifying the KS orbitals and energies with physical ones. Numerical application to the Helium isoelectronic series illustrates the method's viability and potential.

cond-mat.mtrl-sci↗

arXiv2003

Spin-distribution functionals and correlation energy of the Heisenberg model

We analyse the ground-state energy and correlation energy of the Heisenberg model as a function of spin, both in the ferromagnetic and in the antiferromagnetic case, and in one, two and three dimensions. First, we present a comparative analysis of known expressions for the ground-state energy $E_0(S)$ of {\it homogeneous} Heisenberg models. In the one-dimensional antiferromagnetic case we propose an improved expression for $E_0(S)$, which takes into account Bethe-Ansatz data for $S=1/2$. Next, we consider {\it inhomogeneous} Heisenberg models (e.g., exposed to spatially varying external fields). We prove a Hohenberg-Kohn-like theorem stating that in this case the ground-state energy is a functional of the spin distribution, and that this distribution encapsulates the entire physics of the system, regardless of the external fields. Building on this theorem, we then propose a local-density-type approximation that allows to utilize the results obtained for homogeneous systems also in inhomogeneous situations. We conjecture a scaling law for the dependence of the correlation functional on dimensionality, which is well satisfied by existing numerical data. Finally, we investigate the importance of the spin-correlation energy by comparing results obtained with the proposed correlation functional to ones from an uncorrelated mean-field calculation, taking as our example a linear spin-density wave state.

cond-mat.mtrl-sci↗

arXiv2003

Density-functionals not based on the electron gas: Local-density approximation for a Luttinger liquid

By shifting the reference system for the local-density approximation (LDA) from the electron gas to other model systems one obtains a new class of density functionals, which by design account for the correlations present in the chosen reference system. This strategy is illustrated by constructing an explicit LDA for the one-dimensional Hubbard model. While the traditional {\it ab initio} LDA is based on a Fermi liquid (the electron gas), this one is based on a Luttinger liquid. First applications to inhomogeneous Hubbard models, including one containing a localized impurity, are reported.

cond-mat.str-el↗

arXiv2003

Comment on "Anomalous proximity effect in underdoped YBa_2Cu_3O_{6+x} Josephson junctions"

In recent photodoping experiments Decca et al. [PRL 85, 3708 (2000)] have observed an unusually long-ranged proximity effect between the superconducting and insulating phases of YBCO. Here we critically examine the claim in that reference that such long range is anomalous. We show that, once the novel nature of the experiments has been properly accounted for, the conventional theory of the proximity effect predicts comparably long ranges.

cond-mat.supr-con↗

arXiv2002

Exploring dynamical magnetism with time-dependent density-functional theory: from spin fluctuations to Gilbert damping

We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of iron and other itinerant ferromagnets. Next, we construct a gradient-dependent density functional that does not suffer from this problem of the LSDA. This functional is then used to derive, for the first time, the phenomenological Gilbert equation of micromagnetics directly from time-dependent density-functional theory. Limitations and extensions of Gilbert damping are discussed on this basis, and some comparisons with phenomenological theories and experiments are made.

cond-mat.mtrl-sci↗

arXiv2002

What can Mott insulators teach us about density-functional theory (and vice versa)?

We study the Mott insulating phase of the one-dimensional Hubbard model using a local-density approximation (LDA) that is based on the Bethe Ansatz (BA). Unlike conventional functionals, the BA-LDA has an explicit derivative discontinuity. We demonstrate that as a consequence of this discontinuity the BA-LDA yields the correct Mott gap, independently of the strength of the correlations. A convenient analytical formula for the Mott gap in the thermodynamic limit is also derived. We find that in one-dimensional quantum systems the contribution of the discontinuity to the full gap is more important than that of the band-structure gap, and discuss some consequences this finding has for electronic-structure calculations.

cond-mat.str-el↗

arXiv2002

Density-functional theory for the Hubbard model: numerical results for the Luttinger liquid and the Mott insulator

We construct and apply an exchange-correlation functional for the one-dimensional Hubbard model. This functional has built into it the Luttinger-liquid and Mott-insulator correlations, present in the Hubbard model, in the same way in which the usual {\it ab initio} local-density approximation (LDA) has built into it the Fermi-liquid correlations present in the electron gas. An accurate expression for the exchange-correlation energy of the homogeneous Hubbard model, based on the Bethe Ansatz (BA), is given and the resulting LDA functional is applied to a variety of inhomogeneous Hubbard models. These include finite-size Hubbard chains and rings, various types of impurities in the Hubbard model, spin-density waves, and Mott insulators. For small systems, for which numerically exact diagonalization is feasible, we compare the results obtained from our BA-LDA with the exact ones, finding very satisfactory agreement. In the opposite limit, large and complex systems, the BA-LDA allows to investigate systems and parameter regimes that are inaccessible by traditional methods.

cond-mat.str-el↗

arXiv2002

Nonuniqueness and derivative discontinuities in density-functional theories for current-carrying and superconducting systems

Current-carrying and superconducting systems can be treated within density-functional theory if suitable additional density variables (the current density and the superconducting order parameter, respectively) are included in the density-functional formalism. Here we show that the corresponding conjugate potentials (vector and pair potentials, respectively) are {\it not} uniquely determined by the densities. The Hohenberg-Kohn theorem of these generalized density-functional theories is thus weaker than the original one. We give explicit examples and explore some consequences.

cond-mat.mtrl-sci↗

arXiv2001

Exchange-correlation effects in magnetic-field-induced superconductivity

Motivated by recent experiments on the organic superconductor $λ-(BETS)_2FeCl_4$ we study the Jaccarino-Peter effect (JPE), the earliest example of magnetic-field-induced superconductivity, from the point of view of current-density-functional theory. It is found that both Meissner (diamagnetic) and Pauli (paramagnetic) pair breaking are suppressed by an exchange-correlation contribution to the vector potential, arising at the sites of the magnetic ions. This explains a number of otherwise puzzling experimental observations, and sheds new light on earlier theories of the JPE.

cond-mat.mtrl-sci↗

arXiv2001

Spin currents and spin dynamics in time-dependent density-functional theory

We derive and analyse the equation of motion for the spin degrees of freedom within time-dependent spin-density-functional theory (TD-SDFT). Results are (i) a prescription for obtaining many-body corrections to the single-particle spin currents from the Kohn-Sham equation of TD-SDFT, (ii) the existence of an exchange-correlation (xc) torque within TD-SDFT, (iii) a prescription for calculating, from TD-SDFT, the torque exerted by spin currents on the spin magnetization, (iv) a novel exact constraint on approximate xc functionals, and (v) the discovery of serious deficiencies of popular approximations to TD-SDFT when applied to spin dynamics.

cond-mat.mtrl-sci↗

arXiv2001

Relativistic Theory of Superconductivity

The relativistic generalization of the theory of superconductivity is reviewed with respect to its conceptual basis and first applications. The construction of relativistically covariant order parameters for superconductors is outlined and the generalization of the Dirac equation for the superconducting state is presented. A weakly relativistic expansion of this equation leads to the Pauli equation for superconductors, which describes the lowest-order relativistic corrections to the conventional theory of superconductivity. The physics of these corrections is discussed, and the prospects for experimental detection of relativistic effects in superconductors are examined.

cond-mat.soft↗

arXiv2000

Nonuniqueness of the Potentials of Spin-Density-Functional Theory

It is shown that, contrary to widely held beliefs, the potentials of spin-density-functional theory (SDFT) are not unique functionals of the spin densities. Explicit examples of distinct sets of potentials with the same ground-state densities are constructed, and general arguments that uniqueness should not occur in SDFT and other generalized density-functional theories are given. As a consequence, various types of applications of SDFT require significant corrections or modifications.

cond-mat.mtrl-sci↗