scholarly journals Dual applications of Chebyshev polynomials method: Efficiently finding thousands of central eigenvalues for many-spin systems

2021 ◽  
Vol 11 (6) ◽  
Author(s):  
Haoyu Guan ◽  
Wenxian Zhang

Computation of a large group of interior eigenvalues at the middle spectrum is an important problem for quantum many-body systems, where the level statistics provides characteristic signatures of quantum chaos. We propose an exact numerical method, dual applications of Chebyshev polynomials (DACP), to simultaneously find thousands of central eigenvalues, where the level space decreases exponentially with the system size. To disentangle the near-degenerate problem, we employ twice the Chebyshev polynomials, to construct an exponential semicircle filter as a preconditioning step and to generate a large set of proper basis states in the desired subspace. Numerical calculations on Ising spin chain and spin glass shards confirm the correctness and efficiency of DACP. As numerical results demonstrate, DACP is 30 times faster than the state-of-the-art shift-invert method for the Ising spin chain while 8 times faster for the spin glass shards. In contrast to the shift-invert method, the computation time of DACP is only weakly influenced by the required number of eigenvalues, which renders it a powerful tool for large scale eigenvalues computations. Moreover, the consumed memory also remains a small constant (5.6 GB) for spin-1/2 systems consisting of up to 20 spins, making it desirable for parallel computing.

1998 ◽  
Vol 81 (23) ◽  
pp. 5129-5132 ◽  
Author(s):  
B. Georgeot ◽  
D. L. Shepelyansky

2017 ◽  
Vol 114 (8) ◽  
pp. 1838-1843 ◽  
Author(s):  
Marco Baity-Jesi ◽  
Enrico Calore ◽  
Andres Cruz ◽  
Luis Antonio Fernandez ◽  
José Miguel Gil-Narvión ◽  
...  

We have performed a very accurate computation of the nonequilibrium fluctuation–dissipation ratio for the 3D Edwards–Anderson Ising spin glass, by means of large-scale simulations on the special-purpose computers Janus and Janus II. This ratio (computed for finite times on very large, effectively infinite, systems) is compared with the equilibrium probability distribution of the spin overlap for finite sizes. Our main result is a quantitative statics-dynamics dictionary, which could allow the experimental exploration of important features of the spin-glass phase without requiring uncontrollable extrapolations to infinite times or system sizes.


1996 ◽  
Vol 455 ◽  
Author(s):  
S. C. Glotzer ◽  
P. H. Poole ◽  
A. Coniglio ◽  
N. Jan

ABSTRACTThe temperature dependence of the microstructure and local dynamics in the paramagnetic phase of the d = 2 and d = 3 ± J Ising spin glass model is examined by comparing the equilibrium distributions of local flip-rates and local energies calculated in large-scale Monte Carlo simulations. The emergence in this model of fast processes as the glass transition is approached corresponds with recent experimental results.


2019 ◽  
Author(s):  
Ryther Anderson ◽  
Achay Biong ◽  
Diego Gómez-Gualdrón

<div>Tailoring the structure and chemistry of metal-organic frameworks (MOFs) enables the manipulation of their adsorption properties to suit specific energy and environmental applications. As there are millions of possible MOFs (with tens of thousands already synthesized), molecular simulation, such as grand canonical Monte Carlo (GCMC), has frequently been used to rapidly evaluate the adsorption performance of a large set of MOFs. This allows subsequent experiments to focus only on a small subset of the most promising MOFs. In many instances, however, even molecular simulation becomes prohibitively time consuming, underscoring the need for alternative screening methods, such as machine learning, to precede molecular simulation efforts. In this study, as a proof of concept, we trained a neural network as the first example of a machine learning model capable of predicting full adsorption isotherms of different molecules not included in the training of the model. To achieve this, we trained our neural network only on alchemical species, represented only by their geometry and force field parameters, and used this neural network to predict the loadings of real adsorbates. We focused on predicting room temperature adsorption of small (one- and two-atom) molecules relevant to chemical separations. Namely, argon, krypton, xenon, methane, ethane, and nitrogen. However, we also observed surprisingly promising predictions for more complex molecules, whose properties are outside the range spanned by the alchemical adsorbates. Prediction accuracies suitable for large-scale screening were achieved using simple MOF (e.g. geometric properties and chemical moieties), and adsorbate (e.g. forcefield parameters and geometry) descriptors. Our results illustrate a new philosophy of training that opens the path towards development of machine learning models that can predict the adsorption loading of any new adsorbate at any new operating conditions in any new MOF.</div>


1987 ◽  
Vol 142 (2) ◽  
pp. K161-K164 ◽  
Author(s):  
C. Z. Yang ◽  
Z. M. Wu ◽  
Z. Y. Li

2011 ◽  
Vol 109 (7) ◽  
pp. 07E164 ◽  
Author(s):  
M. Ge ◽  
O. B. Korneta ◽  
T. F. Qi ◽  
S. Parkin ◽  
P. Schlottmann ◽  
...  

2017 ◽  
Vol 95 (18) ◽  
Author(s):  
Layla Hormozi ◽  
Ethan W. Brown ◽  
Giuseppe Carleo ◽  
Matthias Troyer

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