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

Band mass anisotropy and the intrinsic metric of fractional quantum Hall systems

It was recently pointed out that topological liquid phases arising in the fractional quantum Hall effect (FQHE) are not required to be rotationally invariant, as most variational wavefunctions proposed to date have been. Instead, they possess a geometric degree of freedom corresponding to a shear deformation that acts like an intrinsic metric. We apply this idea to a system with an anisotropic band mass, as is intrinsically the case in many-valley semiconductors such as AlAs and Si, or in isotropic systems like GaAs in the presence of a tilted magnetic field, which breaks the rotational invariance. We perform exact diagonalization calculations with periodic boundary conditions (torus geometry) for various filling fractions in the lowest, first and second Landau levels. In the lowest Landau level, we demonstrate that FQHE states generally survive the breakdown of rotational invariance by moderate values of the band mass anisotropy. At 1/3 filling, we generate a variational family of Laughlin wavefunctions parametrized by the metric degree of freedom. We show that the intrinsic metric of the Laughlin state adjusts as the band mass anisotropy or the dielectric tensor are varied, while the phase remains robust. In the n=1 Landau level, mass anisotropy drives transitions between incompressible liquids and compressible states with charge density wave ordering. In n>=2 Landau levels, mass anisotropy selects and enhances stripe ordering with compatible wave vectors at partial 1/3 and 1/2 fillings.Comment: 9 pages, 8 figure

Hybrid CPU-GPU generation of the Hamiltonian and overlap matrices in FLAPW methods

In this paper we focus on the integration of high-performance numerical libraries in ab initio codes and the portability of performance and scalability. The target of our work is FLEUR, a software for electronic structure calculations developed in the Forschungszentrum J\"ulich over the course of two decades. The presented work follows up on a previous effort to modernize legacy code by re-engineering and rewriting it in terms of highly optimized libraries. We illustrate how this initial effort to get efficient and portable shared-memory code enables fast porting of the code to emerging heterogeneous architectures. More specifically, we port the code to nodes equipped with multiple GPUs. We divide our study in two parts. First, we show considerable speedups attained by minor and relatively straightforward code changes to off-load parts of the computation to the GPUs. Then, we identify further possible improvements to achieve even higher performance and scalability. On a system consisting of 16-cores and 2 GPUs, we observe speedups of up to 5x with respect to our optimized shared-memory code, which in turn means between 7.5x and 12.5x speedup with respect to the original FLEUR code

Efficient method for simulating quantum electron dynamics under the time dependent Kohn-Sham equation

A numerical scheme for solving the time-evolution of wave functions under the time dependent Kohn-Sham equation has been developed. Since the effective Hamiltonian depends on the wave functions, the wave functions and the effective Hamiltonian should evolve consistently with each other. For this purpose, a self-consistent loop is required at every time-step for solving the time-evolution numerically, which is computationally expensive. However, in this paper, we develop a different approach expressing a formal solution of the TD-KS equation, and prove that it is possible to solve the TD-KS equation efficiently and accurately by means of a simple numerical scheme without the use of any self-consistent loops.Comment: 5 pages, 3 figures. Physical Review E, 2002, in pres

New scenario for high-T_c cuprates: electronic topological transition as a motor for anomalies in the underdoped regime

We have discovered a new nontrivial aspect of electronic topological transition (ETT) in a 2D free fermion system on a square lattice. The corresponding exotic quantum critical point, \delta=\delta_c, T=0, (n=1-\delta is an electron concentration) is at the origin of anomalous behaviour in the interacting system on one side of ETT, \delta<\delta_c. The most important is an appearance of the line of characteristic temperatures, T^*(\delta) \propto \delta_c-\delta. Application of the theory to high-T_c cuprates reveals a striking similarity to the observed experimentally behaviour in the underdoped regime (NMR and ARPES).Comment: 4 pages, RevTeX, 5 EPS figures included, to be published in Physical Review Letters vol 82, March 15, 199

Theory of the optical conductivity of (TMTSF)2_2PF6_6 in the mid-infrared range

We propose an explanation of the mid-infrared peak observed in the optical conductivity of the Bechgaard salt (TMTSF)$_2$PF$_6$ in terms of electronic excitations. It is based on a numerical calculation of the conductivity of the quarter-filled, dimerized Hubbard model. The main result is that, even for intermediate values of $U/t$ for which the charge gap is known to be very small, the first peak, and at the same time the main structure, of the optical conductivity is at an energy of the order of the dimerization gap, like in the infinite $U$ case. This surprising effect is a consequence of the optical selection rules.Comment: 10 pages, 9 uuencoded figure

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.Comment: 4 pages, 4 figures (final version, contains additional applications and discussion; accepted by Phys. Rev. Lett.

A First-Principles Approach to Insulators in Finite Electric Fields

We describe a method for computing the response of an insulator to a static, homogeneous electric field. It consists of iteratively minimizing an electric enthalpy functional expressed in terms of occupied Bloch-like states on a uniform grid of k points. The functional has equivalent local minima below a critical field E_c that depends inversely on the density of k points; the disappearance of the minima at E_c signals the onset of Zener breakdown. We illustrate the procedure by computing the piezoelectric and nonlinear dielectric susceptibility tensors of III-V semiconductors.Comment: 4 pages, with 1 postscript figure embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/is_ef/index.htm

Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections

Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a "range-separated hybrid" functional based on a local density approximation for the short-range exchange-correlation energy, combined with a long-range exact exchange energy. Long-range correlation effects are added by a second-order perturbational treatment. The resulting scheme is general and is particularly well-adapted to describe van der Waals complexes, like rare gas dimers.Comment: 8 pages, 1 figure, submitted to Phys. Rev.

Quantum Transition between an Antiferromagnetic Mott Insulator and dx2−y2d_{x^2 - y^2} Superconductor in Two Dimensions

We consider a Hubbard model on a square lattice with an additional interaction, $W$, which depends upon the square of a near-neighbor hopping. At half-filling and a constant value of the Hubbard repulsion, increasing the strength of the interaction $W$ drives the system from an antiferromagnetic Mott insulator to a $d_{x^2 -y^2}$ superconductor. This conclusion is reached on the basis of zero temperature quantum Monte Carlo simulations on lattice sizes up to $16 \times 16$.Comment: 4 pages (latex) and 4 postscript figure