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arXiv:1105.2089 · Physical Review E

Approximation for discrete Fourier transform and application in study of three-dimensional interacting electron gas

Xin-Zhong Yan

Published Jul 21, 2011• 7 citations
arXivHTMLPDF

Abstract

The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation efficiency with several orders without losing accuracy. As an example, we apply the algorithm to study the three-dimensional interacting electron gas under the renormalized-ring-diagram approximation where the Green's function needs to be self-consistently solved. We present the results for the chemical potential, compressibility, free energy, entropy, and specific heat of the system. The ground-state energy obtained by the present calculation is compared with the existing results of Monte Carlo simulation and random-phase approximation.

DOI
10.1103/physreve.84.016706

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The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation efficiency with several orders without losing accuracy. As an example, we apply the algorithm to study the three-dimensional interacting electron gas under the renormalized-ring-diagram approximation where the Green's function needs to be self-consistently solved. We present the results for the chemical potential, compressibility, free energy, entropy, and specific heat of the system. The ground-state energy obtained by the present calculation is compared with the existing results of Monte Carlo simulation and random-phase approximation.
With a superhigh-efficiency numerical algorithm, we are able to self-consistently calculate Green's function in the renormalized-ring-diagram approximation for a two-dimensional electron system with long-range Coulomb interactions. The obtained ground-state energy is found to be in excellent agreement with that of the Monte Carlo simulation. The numerical results of the self-energy, the effective mass, the distribution function, and the renormalization factor of Green's function for the coupling constants in the range $0\ensuremath{\leqslant}{r}_{s}\ensuremath{\leqslant}30$ are also presented.
The efficiency of the variational perturbation theory (You et al 2000 Phys. Rev. C 62 045503) formulated recently for many-particle systems is examined by calculating the ground state correlation energy of the 3D electron gas with the Coulomb interaction. The perturbation beyond a variational result can be carried out systematically by the modified Wick's theorem which defines a contraction rule about the renormalized perturbation. Utilizing the theorem, variational ring diagrams of the electron gas are summed. As a result, the correlation energy is found to be much closer to the result of the Green function Monte Carlo calculation than that of the conventional ring approximation.
We have evaluated the density-density response of the two-dimensional electron gas at zero temperature by solving the Dyson equation for the particle-hole Green's function, including exchange Coulomb matrix elements and short-range contributions in the ladder approximation. We study the effect of these correlations on the total energy, compressibility per particle, local field factor G ( q ), static structure factor and pair-correlation function. Results are compared with the normal random-phase approximation, local field theories and quantum Monte Carlo calculations.
We develop a general numerical method to study the zero-temperature properties of strongly correlated electron models on large lattices. The technique, which resembles Green's-function Monte Carlo, projects the ground-state component from a trial wave function with no approximations. We use this method to determine the phase diagram of the two-dimensional $t\ensuremath{-}J$ model, using the Maxwell construction to investigate electronic phase separation. The shell effects of fermions on finite-sized periodic lattices are minimized by keeping the number of electrons fixed at a closed-shell configuration and varying the size of the lattice. Results obtained for various electron numbers corresponding to different closed shells indicate that the finite-size effects in our calculation are small. For any value of interaction strength, we find that there is always a value of the electron density above which the system can lower its energy by forming a two-component phase separated state. Our results are compared with other calculations on the $t\ensuremath{-}J$ model. We find that the most accurate results are consistent with phase separation at all interaction strengths.
We fully develop the Monte Carlo many-body Green’s function (MC-GF) method with the following enhancements: (1) The truncation order of the perturbation expansion of the Dyson self-energy is raised from the second order (MC-GF2) to the third order (MC-GF3) with the aid of a computerized procedure to enumerate and transform all 84 third-order Goldstone diagrams into Monte Carlo integrable expressions and then into central processing unit (CPU)/graphical processing unit (GPU)-parallel computer codes. (2) An efficient algorithm is proposed that computes all off-diagonal and diagonal elements of the MC-GF2 and MC-GF3 self-energy matrices by common subexpression elimination. (3) The frequency-independent approximation is lifted by introducing a method that computes frequency derivatives of the MC-GF2 and MC-GF3 self-energies up to any arbitrarily high order at nearly no additional computational cost. (4) The imaginary-time integration in the Laplace-transformed expressions of the self-energy is carried out stochastically (instead of using a quadrature in the previous implementations), resulting in a 50- to 200-fold speedup. (5) The efficiency of the redundant-walker convergence acceleration scheme is analyzed numerically, and the guidelines are established to select an optimal number of walkers for maximal efficiency. When such an optimal number is used, the cost per sample is constant of molecular size on either many CPUs or many GPUs. (6) The computational cost to obtain a binding energy within a given statistical uncertainty is observed to increase as (tentatively) O( n 4 ) and O( n 5 ) of molecular size ( n is the number of electrons) with and without the diagonal approximation, respectively, as opposed to O( n 5 ) and O( n 6 ) of the corresponding deterministic algorithms. With this method applied to the electron binding energies of C 60, we show that the third-order corrections to the self-energies are much greater in electron binding energies than in ground-state energies. They display a sign of oscillatory convergence toward experimental results, not necessarily improving the agreement with increasing perturbation order, justifying MC-GF3 and motivating even higher-order methods.