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Quantum fluctuations beyond the Gutzwiller approximation.

ABSTRACT: We present a simple scheme to evaluate linear response functions including quantum fluctuation corrections on top of the Gutzwiller approximation. The method is derived for a generic multiband lattice Hamiltonian without any assumption about the dynamics of the variational correlation parameters that define the Gutzwiller wavefunction, and which thus behave as genuine dynamical degrees of freedom that add on those of the variational uncorrelated Slater determinant. We apply the method to the standard half-filled single-band Hubbard model. We are able to recover known results, but, as by-product, we also obtain few novel ones. In particular, we show that quantum fluctuations can reproduce almost quantitatively the behaviour of the uniform magnetic susceptibility uncovered by dynamical mean field theory, which, though enhanced by correlations, is found to be smooth across the paramagnetic Mott transition. By contrast, the simple Gutzwiller approximation predicts that susceptibility to diverge at the transition.

SUBMITTER: Fabrizio M

PROVIDER: S-EPMC5424883 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature

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Quantum fluctuations beyond the Gutzwiller approximation.

Fabrizio Michele M

Physical review. B 20170201 7

We present a simple scheme to evaluate linear response functions including quantum fluctuation corrections on top of the Gutzwiller approximation. The method is derived for a generic multiband lattice Hamiltonian without any assumption about the dynamics of the variational correlation parameters that define the Gutzwiller wavefunction, and which thus behave as genuine dynamical degrees of freedom that add on those of the variational uncorrelated Slater determinant. We apply the method to the sta ...[more]

PMID: 28503672

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Project description:BackgroundStochastic fluctuations in molecular numbers have been in many cases shown to be crucial for the understanding of biochemical systems. However, the systematic study of these fluctuations is severely hindered by the high computational demand of stochastic simulation algorithms. This is particularly problematic when, as is often the case, some or many model parameters are not well known. Here, we propose a solution to this problem, namely a combination of the linear noise approximation with optimisation methods. The linear noise approximation is used to efficiently estimate the covariances of particle numbers in the system. Combining it with optimisation methods in a closed-loop to find extrema of covariances within a possibly high-dimensional parameter space allows us to answer various questions. Examples are, what is the lowest amplitude of stochastic fluctuations possible within given parameter ranges? Or, which specific changes of parameter values lead to the increase of the correlation between certain chemical species? Unlike stochastic simulation methods, this has no requirement for small numbers of molecules and thus can be applied to cases where stochastic simulation is prohibitive.ResultsWe implemented our strategy in the software COPASI and show its applicability on two different models of mitogen-activated kinases (MAPK) signalling -- one generic model of extracellular signal-regulated kinases (ERK) and one model of signalling via p38 MAPK. Using our method we were able to quickly find local maxima of covariances between particle numbers in the ERK model depending on the activities of phospho-MKKK and its corresponding phosphatase. With the p38 MAPK model our method was able to efficiently find conditions under which the coefficient of variation of the output of the signalling system, namely the particle number of Hsp27, could be minimised. We also investigated correlations between the two parallel signalling branches (MKK3 and MKK6) in this model.ConclusionsOur strategy is a practical method for the efficient investigation of fluctuations in biochemical models even when some or many of the model parameters have not yet been fully characterised.

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Quantum fluctuations beyond the Gutzwiller approximation.

Publications

Quantum fluctuations beyond the Gutzwiller approximation.

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