Generalization of the density-matrix method to a non-orthogonal basis

We present a generalization of the Li, Nunes and Vanderbilt density-matrix method to the case of a non-orthogonal set of basis functions. A representation of the real-space density matrix is chosen in such a way that only the overlap matrix, and not its inverse, appears in the energy functional. The generalized energy functional is shown to be variational with respect to the elements of the density matrix, which typically remains well localized.Comment: 11 pages + 2 postcript figures at the end (search for -cut here

Density-functional theory of polar insulators

We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case, the exact exchange-correlation potential acquires a homogeneous ``electric field'' which is absent from the usual local approximations, and the Kohn-Sham electronic system becomes metallic. With periodic boundary conditions, such a field is forbidden, and the polarization deduced from Kohn-Sham wavefunctions is incorrect even if the exact functional is used

The Decay Properties of the Finite Temperature Density Matrix in Metals

Using ordinary Fourier analysis, the asymptotic decay behavior of the density matrix F(r,r') is derived for the case of a metal at a finite electronic temperature. An oscillatory behavior which is damped exponentially with increasing distance between r and r' is found. The decay rate is not only determined by the electronic temperature, but also by the Fermi energy. The theoretical predictions are confirmed by numerical simulations

Total energy global optimizations using non orthogonal localized orbitals

An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground state energy, without being trapped at local minima. The present approach overcomes the multiple minima problem present within the original formulation of orbital based $O(N)$ methods; it therefore makes it possible to perform $O(N)$ calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wavefunctions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems and clusters are presented and discussed.Comment: 24 pages, RevTex file, 5 figures available upon reques

Is there Ornstein-Zernike equation in the canonical ensemble?

A general density-functional formalism using an extended variable-space is presented for classical fluids in the canonical ensemble (CE). An exact equation is derived that plays the role of the Ornstein-Zernike (OZ) equation in the grand canonical ensemble (GCE). When applied to the ideal gas we obtain the exact result for the total correlation function h_N. For a homogeneous fluid with N particles the new equation only differs from OZ by 1/N and it allows to obtain an approximate expression for h_N in terms of its GCE counterpart that agrees with the expansion of h_N in powers of 1/N.Comment: 5 pages, RevTeX. Submitted to Phys. Rev. Let

Quasiparticle Electronic structure of Copper in the GW approximation

We show that the results of photoemission and inverse photoemission experiments on bulk copper can be quantitatively described within band-structure theory, with no evidence of effects beyond the single-quasiparticle approximation. The well known discrepancies between the experimental bandstructure and the Kohn-Sham eigenvalues of Density Functional Theory are almost completely corrected by self-energy effects. Exchange-correlation contributions to the self-energy arising from 3s and 3p core levels are shown to be crucial.Comment: 4 pages, 2 figures embedded in the text. 3 footnotes modified and 1 reference added. Small modifications also in the text. Accepted for publication in PR

Band structure analysis of the conduction-band mass anisotropy in 6H and 4H SiC

The band structures of 6H and 4H SiC calculated by means of the FP-LMTO method are used to determine the effective mass tensors for their conduction-band minima. The results are shown to be consistent with recent optically detected cyclotron resonance measurements and predict an unusual band filling dependence for 6H-SiC.Comment: 5 pages including 4 postscript figures incorporated with epsfig figs. available as part 2: sicfig.uu self-extracting file to appear in Phys. Rev. B: Aug. 15 (Rapid Communications

Lower bounds for the conductivities of correlated quantum systems

We show how one can obtain a lower bound for the electrical, spin or heat conductivity of correlated quantum systems described by Hamiltonians of the form H = H0 + g H1. Here H0 is an interacting Hamiltonian characterized by conservation laws which lead to an infinite conductivity for g=0. The small perturbation g H1, however, renders the conductivity finite at finite temperatures. For example, H0 could be a continuum field theory, where momentum is conserved, or an integrable one-dimensional model while H1 might describe the effects of weak disorder. In the limit g to 0, we derive lower bounds for the relevant conductivities and show how they can be improved systematically using the memory matrix formalism. Furthermore, we discuss various applications and investigate under what conditions our lower bound may become exact.Comment: Title changed; 9 pages, 2 figure

Spin hydrodynamics in the S = 1/2 anisotropic Heisenberg chain

We study the finite-temperature dynamical spin susceptibility of the one-dimensional (generalized) anisotropic Heisenberg model within the hydrodynamic regime of small wave vectors and frequencies. Numerical results are analyzed using the memory function formalism with the central quantity being the spin-current decay rate gamma(q,omega). It is shown that in a generic nonintegrable model the decay rate is finite in the hydrodynamic limit, consistent with normal spin diffusion modes. On the other hand, in the gapless integrable model within the XY regime of anisotropy Delta < 1 the behavior is anomalous with vanishing gamma(q,omega=0) proportional to |q|, in agreement with dissipationless uniform transport. Furthermore, in the integrable system the finite-temperature q = 0 dynamical conductivity sigma(q=0,omega) reveals besides the dissipationless component a regular part with vanishing sigma_{reg}(q=0,omega to 0) to 0

Quantum-Dot Cellular Automata using Buried Dopants

The use of buried dopants to construct quantum-dot cellular automata is investigated as an alternative to conventional electronic devices for information transport and elementary computation. This provides a limit in terms of miniaturisation for this type of system as each potential well is formed by a single dopant atom. As an example, phosphorous donors in silicon are found to have good energy level separation with incoherent switching times of the order of microseconds. However, we also illustrate the possibility of ultra-fast quantum coherent switching via adiabatic evolution. The switching speeds are numerically calculated and found to be 10's of picoseconds or less for a single cell. The effect of decoherence is also simulated in the form of a dephasing process and limits are estimated for operation with finite dephasing. The advantages and limitations of this scheme over the more conventional quantum-dot based scheme are discussed. The use of a buried donor cellular automata system is also discussed as an architecture for testing several aspects of buried donor based quantum computing schemes.Comment: Minor changes in response to referees comments. Improved section on scaling and added plot of incoherent switching time