Multicriticality of the (2+1)-dimensional gonihedric model: A realization of the (d,m)=(3,2) Lifshitz point

Multicriticality of the gonihedric model in 2+1 dimensions is investigated numerically. The gonihedric model is a fully frustrated Ising magnet with the finely tuned plaquette-type (four-body and plaquette-diagonal) interactions, which cancel out the domain-wall surface tension. Because the quantum-mechanical fluctuation along the imaginary-time direction is simply ferromagnetic, the criticality of the (2+1)-dimensional gonihedric model should be an anisotropic one; that is, the respective critical indices of real-space (\perp) and imaginary-time (\parallel) sectors do not coincide. Extending the parameter space to control the domain-wall surface tension, we analyze the criticality in terms of the crossover (multicritical) scaling theory. By means of the numerical diagonalization for the clusters with N\le 28 spins, we obtained the correlation-length critical indices (\nu_\perp,\nu_\parallel)=(0.45(10),1.04(27)), and the crossover exponent \phi=0.7(2). Our results are comparable to (\nu_{\perp},\nu_{\parallel})=(0.482,1.230), and \phi=0.688 obtained by Diehl and Shpot for the (d,m)=(3,2) Lifshitz point with the \epsilon-expansion method up to O(\epsilon^2)

Many-body localization edge in the random-field Heisenberg chain

We present a large scale exact diagonalization study of the one dimensional spin $1/2$ Heisenberg model in a random magnetic field. In order to access properties at varying energy densities across the entire spectrum for system sizes up to $L=22$ spins, we use a spectral transformation which can be applied in a massively parallel fashion. Our results allow for an energy-resolved interpretation of the many body localization transition including the existence of an extensive many-body mobility edge. The ergodic phase is well characterized by Gaussian orthogonal ensemble statistics, volume-law entanglement, and a full delocalization in the Hilbert space. Conversely, the localized regime displays Poisson statistics, area-law entanglement and non ergodicity in the Hilbert space where a true localization never occurs. We perform finite size scaling to extract the critical edge and exponent of the localization length divergence.Comment: 4+3 pages, 5+3 figure

Time-dependent local Green's operator and its applications to manganites

An algorithm is presented to calculate the electronic local time-dependent Green's operator for manganites-related hamiltonians. This algorithm is proved to scale with the number of states $N$ in the Hilbert-space to the 1.55 power, is able of parallel implementation, and outperforms computationally the Exact Diagonalization (ED) method for clusters larger than 64 sites (using parallelization). This method together with the Monte Carlo (MC) technique is used to derive new results for the manganites phase diagram for the spatial dimension D=3 and half-filling on a 12x12x12 cluster (3456 orbitals). We obtain as a function of an insulating parameter, the sequence of ground states given by: ferromagnetic (FM), antiferromagnetic AF-type A, AF-type CE, dimer and AF-type G, which are in remarkable agreement with experimental results.Comment: 9 pages, 11 figure

Parallel Self-Consistent-Field Calculations via Chebyshev-Filtered Subspace Acceleration

Solving the Kohn-Sham eigenvalue problem constitutes the most computationally expensive part in self-consistent density functional theory (DFT) calculations. In a previous paper, we have proposed a nonlinear Chebyshev-filtered subspace iteration method, which avoids computing explicit eigenvectors except at the first SCF iteration. The method may be viewed as an approach to solve the original nonlinear Kohn-Sham equation by a nonlinear subspace iteration technique, without emphasizing the intermediate linearized Kohn-Sham eigenvalue problem. It reaches self-consistency within a similar number of SCF iterations as eigensolver-based approaches. However, replacing the standard diagonalization at each SCF iteration by a Chebyshev subspace filtering step results in a significant speedup over methods based on standard diagonalization. Here, we discuss an approach for implementing this method in multi-processor, parallel environment. Numerical results are presented to show that the method enables to perform a class of highly challenging DFT calculations that were not feasible before

Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations

We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham Hamiltonian on every self-consistent field (SCF) iteration, we employ a two-level Chebyshev polynomial filter based complementary subspace strategy to: 1) compute a set of vectors that span the occupied subspace of the Hamiltonian; 2) reduce subspace diagonalization to just partially occupied states; and 3) obtain those states in an efficient, scalable manner via an inner Chebyshev-filter iteration. By reducing the necessary computation to just partially occupied states, and obtaining these through an inner Chebyshev iteration, our approach reduces the cost of large metallic calculations significantly, while eliminating subspace diagonalization for insulating systems altogether. We describe the implementation of the method within the framework of the Discontinuous Galerkin (DG) electronic structure method and show that this results in a computational scheme that can effectively tackle bulk and nano systems containing tens of thousands of electrons, with chemical accuracy, within a few minutes or less of wall clock time per SCF iteration on large-scale computing platforms. We anticipate that our method will be instrumental in pushing the envelope of large-scale ab initio molecular dynamics. As a demonstration of this, we simulate a bulk silicon system containing 8,000 atoms at finite temperature, and obtain an average SCF step wall time of 51 seconds on 34,560 processors; thus allowing us to carry out 1.0 ps of ab initio molecular dynamics in approximately 28 hours (of wall time).Comment: Resubmitted version (version 2

Parallelization of the exact diagonalization of the t-t'-Hubbard model

We present a new parallel algorithm for the exact diagonalization of the $t-t'$-Hubbard model with the Lanczos-method. By invoking a new scheme of labeling the states we were able to obtain a speedup of up to four on 16 nodes of an IBM SP2 for the calculation of the ground state energy and an almost linear speedup for the calculation of the correlation functions. Using this algorithm we performed an extensive study of the influence of the next-nearest hopping parameter $t'$ in the $t-t'$-Hubbard model on ground state energy and the superconducting correlation functions for both attractive and repulsive interaction.Comment: 18 Pages, 1 table, 8 figures, Latex uses revtex, submitted to Comp. Phys. Com