Efficient and accurate calculation of exact exchange and RPA correlation energies in the Adiabatic-Connection Fluctuation-Dissipation theory

Recently there has been a renewed interest in the calculation of exact-exchange and RPA correlation energies for realistic systems. These quantities are main ingredients of the so-called EXX/RPA+ scheme which has been shown to be a promising alternative approach to the standard LDA/GGA DFT for weakly bound systems where LDA and GGA perform poorly. In this paper, we present an efficient approach to compute the RPA correlation energy in the framework of the Adiabatic-Connection Fluctuation-Dissipation formalism. The method is based on the calculation of a relatively small number of eigenmodes of RPA dielectric matrix, efficiently computed by iterative density response calculations in the framework of Density Functional Perturbation Theory. We will also discuss a careful treatment of the integrable divergence in the exact-exchange energy calculation which alleviates the problem of its slow convergence with respect to Brillouin zone sampling. As an illustration of the method, we show the results of applications to bulk Si, Be dimer and atomic systems.Comment: 12 pages, 6 figures. To appear in Phys. Rev.

A comparative study of numerical methods for the overlap Dirac operator--a status report

Improvements of various methods to compute the sign function of the hermitian Wilson-Dirac matrix within the overlap operator are presented. An optimal partial fraction expansion (PFE) based on a theorem of Zolotarev is given. Benchmarks show that this PFE together with removal of converged systems within a multi-shift CG appears to approximate the sign function times a vector most efficiently. A posteriori error bounds are given.Comment: 3 pages, poster contribution to Lattice2001(algorithms

Large-scale electronic structure theory for simulating nanostructure process

Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on two practical solver methods, Krylov-subspace method and generalized-Wannier-state method. A general theory called the 'multi-solver' scheme is also formulated, as a hybrid between different solver methods. Practical examples are carried out in several insulating and metallic systems with 10^3-10^5 atoms. All the theories provide general guiding principles of constructing an optimal calculation for simulating nanostructure processes, since a nanostructured system consists of several competitive regions, such as bulk and surface regions, and the simulation is designed to reproduce the competition with an optimal computational cost.Comment: 19 pages, 6 figures. To appear in J. Phys. Cond. Matt. A preprint PDF file in better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses/index_e.htm

Conjugate gradient heatbath for ill-conditioned actions

We present a method for performing sampling from a Boltzmann distribution of an ill-conditioned quadratic action. This method is based on heatbath thermalization along a set of conjugate directions, generated via a conjugate-gradient procedure. The resulting scheme outperforms local updates for matrices with very high condition number, since it avoids the slowing down of modes with lower eigenvalue, and has some advantages over the global heatbath approach, compared to which it is more stable and allows for more freedom in devising case-specific optimizations

Reducing liver lesion incidence in the Dutch pork supply chain

Livers with lesions are an cmportant quality aspect among slaughter pig producers and slaughterhouses. Total losses of non-marketable livers with lesions, lower growth and higher feed intake of pigs in the Netherlands in 2003 were estimated at €3.5 million. The major cause of liver lesions is the roundworm Ascaris suum. Worm treatment on the farm can be effective in reducing liver lesions. Before July 2004 an insurance with a fixed premium for each slaughtered pig was in place in the Netherlands to compensate slaughterhouses for pathological lesions. Individual pig producers had low incentcves to take control measures. In July 2004 a new incentive mechanism was introduced: a reduction in the payment of €1 for each pig with a liver lesion. Thcs placed the financcal burden of levers with lesions on the producer, thereby increasing incentives to treat roundworm infections. We analysed the data of 1,104 farms wcth 55,802 deliveries from 2003 to 2006. The mean liver lesion incidence decreased from 8% in 2003 when a collectcve insurance was in place to 5% in 2006, after the change to the price reduction. Of the producers, 68% reduced liver lesion mcidence. Of the producers with an increased incidence, 83% showed a low increase (less than 5%). We conclude that the price reduction was effective in reducing the mean incidence of liver lesions, although large differences between individual producers exist. Further research is needed to determme what causes these large differences

Linear Algebraic Calculation of Green's function for Large-Scale Electronic Structure Theory

A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the density matrix without calculating eigenstates.The problem is reduced to independent linear equations at many energy points and the calculation is actually carried out only for a single energy point. The method is robust against the round-off error and the calculation can reach the machine accuracy. With the observation of residual vectors, the accuracy can be controlled, microscopically, independently for each element of the Green's function, and dynamically, at each step in dynamical simulations. The method is applied to both semiconductor and metal.Comment: 10 pages, 9 figures. To appear in Phys. Rev. B. A PDF file with better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses

Lattice field theory simulations of graphene

We discuss the Monte Carlo method of simulating lattice field theories as a means of studying the low-energy effective theory of graphene. We also report on simulational results obtained using the Metropolis and Hybrid Monte Carlo methods for the chiral condensate, which is the order parameter for the semimetal-insulator transition in graphene, induced by the Coulomb interaction between the massless electronic quasiparticles. The critical coupling and the associated exponents of this transition are determined by means of the logarithmic derivative of the chiral condensate and an equation-of-state analysis. A thorough discussion of finite-size effects is given, along with several tests of our calculational framework. These results strengthen the case for an insulating phase in suspended graphene, and indicate that the semimetal-insulator transition is likely to be of second order, though exhibiting neither classical critical exponents, nor the predicted phenomenon of Miransky scaling.Comment: 14 pages, 7 figures. Published version freely available if accessed via http://physics.aps.org/articles/v2/3

An Improvement of Davidson's Iteration Method: Applications to MRCI and MRCEPA Calculations

ABSTRAC

Parallel Sparse LU Decomposition on a Mesh Network of Transputers

A parallel algorithm is presented for the LU decomposition of a general sparse matrix on a distributed-memory MIMD multiprocessor with a square mesh communication network. In the algorithm, matrix elements are assigned to processors according to the grid distribution. Each processor represents the nonzero elements of its part of the matrix by a local, ordered, two-dimensional linked-list data structure. The complexity of important operations on this data structure and on several others is analysed. At each step of the algorithm, a parallel search for a set of m compatible pivot elements is performed. The Markowitz counts of the pivot elements are close to minimum, to preserve the sparsity of the matrix. The pivot elements also satisfy a threshold criterion, to ensure numerical stability. The compatibility of the m pivots enables the simultaneous elimination of m pivot rows and m pivot columns in a rank-m update of the reduced matrix. Experimental results on a network of 400 transputers are presented for a set of test matrices from the Harwell–Boeing sparse matrix collection

Improved Quenched QCD on Large Lattices - First Results

Continuing our investigations of quenched QCD with improved fermions we have started simulations for lattice size 32^3 x 64 at beta=6.2. We present first results for light hadron masses at kappa=0.13520, 0.13540, and 0.13555. Moreover we compare our initial experiences on the T3E with those for APE/Quadrics systems.Comment: 3 pages, Latex2e, 4 figures, espcrc2, epsfig and latexsym require