The Driven Liouville von Neumann Equation in Lindblad Form

Abstract

The Driven Liouville von Neumann approach [J. Chem. Theory Comput. 10, 2927-2941 (2014)] is a computationally efficient simulation method for modeling electron dynamics in molecular electronics junctions. Previous numerical simulations have shown that the method can reproduce the exact single-particle dynamics while avoiding density matrix positivity violation found in earlier implementations. In this study we prove that, in the limit of infinite lead models, the underlying equation of motion can be cast in Lindblad form. This provides a formal justification for the positivity and trace preservation obtained numerically.