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Calculation of the Helmholtz free energy with approximate Green's functions
Physica A: Statistical Mechanics and its Applications, 1994Abstract We employ approximate Green's Functions (GF) to obtain the Helmholtz free energy F in a Grand Canonical Ensemble. This study was motivated by the calculation of the total number of electrons N t as a function of the chemical potential μ in the Periodic Anderson Model by employing approximate one-electron GF.
M.S. Figueira, M.E. Foglio
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Absolute Helmholtz free energy of highly anharmonic crystals: Theory vs Monte Carlo
The Journal of Chemical Physics, 2012We discuss the problem of the quantitative theoretical prediction of the absolute free energy for classical highly anharmonic solids. Helmholtz free energy of the Lennard-Jones (LJ) crystal is calculated accurately while accounting for both the anharmonicity of atomic vibrations and the pair and triple correlations in displacements of the atoms from ...
Lydia, Yakub, Eugene, Yakub
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Helmholtz Free Energy of Peptide Hydrogen Bonds in Proteins
Journal of Molecular Biology, 1996We estimate the Helmholtz free energy of peptide hydrogen bonds in native protein structures as a function of spatial separation between donor and acceptor atoms. The resulting potential function has a deep narrow well at H-bond contact but bond formation is hindered by a barrier and the net change in free energy is close to zero.
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Two-phase flash for tight porous media by minimization of the Helmholtz free energy
Fluid Phase Equilibria, 2020Abstract Thermodynamic modeling of phase behavior is one of the most fundamental components in the study of enhanced oil recovery by gas injection. Robust algorithms exist for multiphase equilibrium problems with no capillary pressure as commonly used in compositional reservoir simulation.
Sofiane Haythem Achour, Ryosuke Okuno
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Helmholtz Free Energy of an Anharmonic Crystal: A Green Function Approach
physica status solidi (b), 1971AbstractThe thermodynamic Green function of a weak anharmonic crystal, obtained through the equation of motion method, has been used to derive an explicit expression for the interaction energy. The Helmholtz free energy (F) has been obtained by integrating this interaction energy over a formal coupling parameter. Under certain conditions the expression
R. C. Shukla, E. B. Muller
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On Renormalized Einstein Phonons. II. The Diagrammatic Method and Helmholtz Free Energy
American Journal of Physics, 1972The Helmholtz free energy (F) of interacting Einstein oscillators has been presented as a simple working example of the diagrammatic method. All those diagrams (ring type in the present case) that contribute to F have been included, and the resulting series has the form of a logarithmic expansion.
R. C. Shukla, E. R. Muller
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Simple pair distribution function theory for the calculation of Helmholtz free energy differences
The Journal of Chemical Physics, 1975A first order theory is developed for the calculation of Helmholtz energy differences. The theory is easy to use and requires only the well−known hard sphere pair distribution function and the pair intermolecular potential function for the species under considerationTriacC%%%%%ermolecular potential Lennard−Jones fluids and mixtures of Lennard−Jones ...
Joseph J. Chaback, Buford D. Smith
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Helmholtz free energy of electron screened plasmas in the hypernetted-chain (HNC) approximation
Physics Letters A, 1988Abstract A new formula for the Helmholtz free energy for plasma of ions with electron screening described by linear response theory is obtained in the hypernetted-chain (HNC) approximation. HNC results for the free energy are compared with equivalent Monte Carlo simulations with good agreement.
Hugh E Dewitt, Forrest J Rogers
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Helmholtz free energy of a cluster on the coherent substrate: Monte Carlo calculations
The Journal of Chemical Physics, 1995Monte Carlo simulations of clusters on underlying substrate have been performed. A cluster free energy has been calculated for different substrate lattice parameters. Computing efforts have been focused on the case when a substrate lattice was approximately the same as a bulk crystal lattice consisting of the cluster molecules. The present calculations
Evgeni L. Zapadinsky, Markku Kulmala
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A Free Energy Formulation of Music Generation and Perception: Helmholtz Revisited
2013This chapter pursues the notion that, quintessentially, music enables the prediction of the unpredictable. Our focus is on the perception of music using ideas from theoretical biology and neuroscience to explain the nature of musical stimuli and their perceptual synthesis.
Karl J. Friston, Dominic A. Friston
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