scholarly journals Simulation of Charged Systems in Heterogeneous Dielectric Media via a True Energy Functional

2012 ◽  
Vol 109 (22) ◽  
Author(s):  
Vikram Jadhao ◽  
Francisco J. Solis ◽  
Monica Olvera de la Cruz
Keyword(s):  
Energy Functional ◽  
Dielectric Media ◽  
True Energy

A Combination of the Work Formalism for Exchange with an Optimized Correlation Energy Functional for Atoms

1995 ◽  
Vol 5 (9) ◽  
pp. 1277-1287 ◽  
Author(s):  
N. A. Cordero ◽  
K. D. Sen ◽  
J. A. Alonso ◽  
L. C. Balbás
Keyword(s):  
Correlation Energy ◽  
Energy Functional

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

2019 ◽  
Author(s):  
Elvar Jónsson ◽  
Asmus Ougaard Dohn ◽  
Hannes Jonsson
Keyword(s):  
Potential Function ◽  
Dft Method ◽  
Multipole Expansion ◽  
Energy Functional ◽  
Real Space ◽  
Functional Formulation ◽  
General Energy ◽  
Projector Augmented Wave ◽  
Grid Based ◽  
Polarizable Embedding

This work describes a general energy functional formulation of a polarizable embedding QM/MM scheme, as well as an implementation where a real-space Grid-based Projector Augmented Wave (GPAW) DFT method is coupled with a potential function for H<sub>2</sub>O based on a Single Center Multipole Expansion (SCME) of the electrostatics, including anisotropic dipole and quadrupole polarizability.

scholarly journals On the Kirchhoff-Love Hypothesis (Revised and Vindicated)

2021 ◽  
Author(s):  
Olivier Ozenda ◽  
Epifanio G. Virga
Keyword(s):  
Free Energy ◽  
Dimension Reduction ◽  
Three Dimensional ◽  
Energy Functional ◽  
The Other ◽  
Variational Model ◽  
Two Dimensional ◽  
Elastic Plates ◽  
Kinematic Constraint ◽  
Free Energy Functional

AbstractThe Kirchhoff-Love hypothesis expresses a kinematic constraint that is assumed to be valid for the deformations of a three-dimensional body when one of its dimensions is much smaller than the other two, as is the case for plates. This hypothesis has a long history checkered with the vicissitudes of life: even its paternity has been questioned, and recent rigorous dimension-reduction tools (based on standard $\varGamma $ Γ -convergence) have proven to be incompatible with it. We find that an appropriately revised version of the Kirchhoff-Love hypothesis is a valuable means to derive a two-dimensional variational model for elastic plates from a three-dimensional nonlinear free-energy functional. The bending energies thus obtained for a number of materials also show to contain measures of stretching of the plate’s mid surface (alongside the expected measures of bending). The incompatibility with standard $\varGamma $ Γ -convergence also appears to be removed in the cases where contact with that method and ours can be made.

scholarly journals Variational formulations of steady rotational equatorial waves

2020 ◽  
Vol 10 (1) ◽  
pp. 534-547
Author(s):  
Jifeng Chu ◽  
Joachim Escher
Keyword(s):  
Linear Stability ◽  
Stream Function ◽  
Water Waves ◽  
Variational Formulation ◽  
Energy Functional ◽  
Equatorial Waves ◽  
Second Variation ◽  
Governing Equations ◽  
The Second Variation ◽  
Variational Formulations

Abstract When the vorticity is monotone with depth, we present a variational formulation for steady periodic water waves of the equatorial flow in the f-plane approximation, and show that the governing equations for this motion can be obtained by studying variations of a suitable energy functional 𝓗 in terms of the stream function and the thermocline. We also compute the second variation of the constrained energy functional, which is related to the linear stability of steady water waves.

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