A noniterative mean‐field QM/MM‐type approach with a linear response approximation toward an efficient free‐energy evaluation

2019 ◽  
Vol 40 (24) ◽  
pp. 2072-2085
Author(s):  
Kentaro Kido
Keyword(s):  
Free Energy ◽  
Linear Response ◽  
Mean Field ◽  
Energy Evaluation

Characterization of Textured Aluminum Lines and Modelling of Stress Voiding

1994 ◽  
Vol 343 ◽  
Author(s):  
S.C. Wardle ◽  
B.L. Adams ◽  
C.S. Nichols ◽  
D.A. Smith
Keyword(s):  
Free Energy ◽  
Excess Free Energy ◽  
Mean Field ◽  
High Energy ◽  
Polycrystalline Structure ◽  
Field Approach ◽  
Bamboo Structure ◽  
Automated Technique ◽  
Theory And Modeling

ABSTRACTIt is well known from studies of individual interfaces that grain boundaries exhibit a spectrum of properties because their structure is misorientation dependent. Usually this variability is neglected and properties are modeled using a mean field approach. The limitations inherent in this approach can be overcome, in principle, using a combination of experimental techniques, theory and modeling. The bamboo structure of an interconnect is a particularly simple polycrystalline structure that can now be readily characterized experimentally and modeled in the computer. The grain misorientations in a [111] textured aluminum line have been measured using the new automated technique of orientational imaging microscopy. By relating boundary angle to diffusivity the expected stress voiding failure processes can be predicted through the link between misorientation angle, grain boundary excess free energy and diffusivity. Consequently it can be shown that the high energy boundaries are the favored failure sites thermodynamically and kinetically.

Linear response in stochastic mean-field theories and the onset of instabilities

1994 ◽  
Vol 567 (3) ◽  
pp. 637-654 ◽  
Author(s):  
M. Colonna ◽  
Ph. Chomaz ◽  
J. Randrup
Keyword(s):  
Linear Response ◽  
Mean Field ◽  
Field Theories ◽  
Mean Field Theories

Modification of charge density wave fluctuations by charge perturbations

2002 ◽  
Vol 12 (9) ◽  
pp. 77-78
Author(s):  
S. N. Artemenko
Keyword(s):  
Electric Field ◽  
Linear Response ◽  
Chemical Potential ◽  
Density Wave ◽  
Mean Field ◽  
Phase Fluctuations ◽  
Fluctuation Dissipation ◽  
Fluctuation Dissipation Theorem ◽  
The Mean ◽  
Field Transition

Spectral density of fluctuations of the CDW phase are calculated taking into account electric field induced by phase fluctuations. The approach based upon the fluctuation-dissipation theorem (FDT) combined with equations of linear response of the CDW conductor is used. Fluctuating electric field is found to suppress fluctuations of the phase, while fluctuations of the electric potential are sizeable. This suggests that transition from the CDW to the normal state (which is usually observed well below the mean-field transition temperature) may he provoked by fluctuations of the chemical potential, rather than by destruction of the CDW coherence between conducting chains due to phase fluctuations.

scholarly journals Response theory and phase transitions for the thermodynamic limit of interacting identical systems

2020 ◽  
Vol 476 (2244) ◽  
pp. 20200688
Author(s):  
Valerio Lucarini ◽  
Grigorios A. Pavliotis ◽  
Niccolò Zagli
Keyword(s):  
Phase Transitions ◽  
Thermodynamic Limit ◽  
Linear Response ◽  
Equilibrium Phase ◽  
Mean Field ◽  
Critical Transitions ◽  
Autocorrelation Time ◽  
The Common ◽  
Fokker Planck Equations ◽  
Non Equilibrium

We study the response to perturbations in the thermodynamic limit of a network of coupled identical agents undergoing a stochastic evolution which, in general, describes non-equilibrium conditions. All systems are nudged towards the common centre of mass. We derive Kramers–Kronig relations and sum rules for the linear susceptibilities obtained through mean field Fokker–Planck equations and then propose corrections relevant for the macroscopic case, which incorporates in a self-consistent way the effect of the mutual interaction between the systems. Such an interaction creates a memory effect. We are able to derive conditions determining the occurrence of phase transitions specifically due to system-to-system interactions. Such phase transitions exist in the thermodynamic limit and are associated with the divergence of the linear response but are not accompanied by the divergence in the integrated autocorrelation time for a suitably defined observable. We clarify that such endogenous phase transitions are fundamentally different from other pathologies in the linear response that can be framed in the context of critical transitions. Finally, we show how our results can elucidate the properties of the Desai–Zwanzig model and of the Bonilla–Casado–Morillo model, which feature paradigmatic equilibrium and non-equilibrium phase transitions, respectively.

scholarly journals The Possibility of Many Compensation Points in a Mixed-Spin Ising Ferrimagnetic System

2013 ◽  
Vol 2013 ◽  
pp. 1-6
Author(s):  
Hadey K. Mohamad
Keyword(s):  
Free Energy ◽  
Mean Field ◽  
Field Approximation ◽  
Spin Model ◽  
Mean Field Approximation ◽  
Zero Field ◽  
Mixed Spin ◽  
Simple Cubic ◽  
Simple Cubic Lattice ◽  
The Mean

The magnetic properties of a ferrimagnetic mixed spin-3/2 and spin-5/2 Ising model with different anisotropies are investigated by using the mean-field approximation (MFA). In particular, the effect of magnetic anisotropies on the compensation phenomenon, acting on A-atoms and B-ones for the mixed-spin model, has been considered in a zero field. The free energy of a mixed-spin Ising ferrimagnetic system from MFA of the Hamiltonian is calculated. By minimizing the free energy, we obtain the equilibrium magnetizations and the compensation points. The phase diagram of the system in the anisotropy dependence of transition temperature has been discussed as well. Our results of this model predict the existence of many (two or three) compensation points in the ordered system on a simple cubic lattice.

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