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Finite Maxwell field and electric displacement Hamiltonians derived from a current dependent Lagrangian

Accepted version
Peer-reviewed

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Article

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Abstract

In the common Ewald summation technique for the evaluation of electrostatic forces, the average electric field E is strictly zero. Finite uniform E can be accounted for by adding it as a new degree of freedom in an extended Lagrangian. Representing the uniform polarization P as the time integral of the internal current and E as the time derivative of a uniform vector field A, we define such an extended Lagrangian coupling A to the total current j_t(internal plus external) and hence derive a Hamiltonian resembling the minimal coupling Hamiltonian of electrodynamics. Next, applying a procedure borrowed from nonrelativistic molecular electrodynamics the j_t · A coupling is transformed to P · D form where D is the electric displacement acting as an electrostatic boundary condition. The resulting Hamiltonian is identical to the constant-D Hamiltonian obtained by Stengel, Spaldin and Vanderbilt (SSV) using thermodynamic arguments. The corresponding SSV constant E Hamiltonian is derived from an alternative extended Lagrangian.

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Keywords

molecular dynamics, polarization, finite electric fields, extended Lagrangians

Journal Title

Molecular Physics

Conference Name

Journal ISSN

0026-8976
1362-3028

Volume Title

Publisher

Taylor & Francis