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Transcript
Stationarity Principle for Non-Equilibrium States Matthias Ernzerhof [email protected] Département de chimie Université de Montréal C.P. 6128, succ. Centre-Ville Montréal, Québec H3C 3J7 (Canada) Abstract Stationary current transport through molecular electronic devices (MEDs) represents a non-equilibrium problem. We develop a pseudoHermitian Hamiltonian that yields eigenfunctions describing the nonequilibrium state. A stationarity principle for the pseudo-Hermitian Hamiltonian is constructed that resembles the variational method of conventional Hermitian quantum mechanics. This stationarity principle permits the use of many techniques of conventional electronic structure theory, such as the configuration interaction method. We apply the new stationarity principle to various MEDs. Furthermore, we discuss the computational challenges arising in the implementation of the pseudo-Hermitian theory.
