Non-equilibrium Green's function theory for non-adiabatic effects in quantum transport: inclusion of electron-electron interactions

Non-equilibrium Green's function theory for non-adiabatic effects in quantum transport [Kershaw and Kosov, J.Chem. Phys. 2017, 147, 224109 and J. Chem. Phys. 2018, 149, 044121] is extended to the case of interacting electrons. We consider a general problem of quantum transport of interacting electrons through a central region with dynamically changing geometry. The approach is based on the separation of time scales in the non-equilibrium Green's functions and the use of Wigner transformation to solve the Kadanoff-Baym equations. The Green's functions and correlation self-energy are non-adiabatically expanded up to the second order central time derivatives. We produced expressions for Green's functions with non-adiabatic corrections and modified formula for electric current; both depend not only on instantaneous molecular junction geometry but also on nuclear velocities and accelerations. The theory is illustrated by the study of electron transport through a model single-resonant level molecular junction with local electron-electron repulsion and a dynamically changing geometry

Nonadiabatic corrections to electric current in molecular junction due to nuclear motion at the molecule-electrode interfaces

We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We separate time scales in the Green's functions on fast relative time and slow central time. The derivative with respect to the central time serves as a small parameter in the theory. We solve the real-time Kadanoff-Baym equations for molecular Green's functions using Wigner representation and keep terms up to the second order with respect to the central time derivatives. Molecular Green's functions and consequently the electric current are expressed as functions of molecular junction coordinates as well as velocities and accelerations of molecule-electrode interface nuclei. We apply the theory to model a molecular system and study the effects of non-adiabatic nuclear motion on molecular junction conductivity

Model counting for CNF formuals of bounded module treewidth.

The modular treewidth of a graph is its treewidth after the contraction of modules. Modular treewidth properly generalizes treewidth and is itself properly generalized by clique-width. We show that the number of satisfying assignments of a CNF formula whose incidence graph has bounded modular treewidth can be computed in polynomial time. This provides new tractable classes of formulas for which #SAT is polynomial. In particular, our result generalizes known results for the treewidth of incidence graphs and is incomparable with known results for clique-width (or rank-width) of signed incidence graphs. The contraction of modules is an effective data reduction procedure. Our algorithm is the first one to harness this technique for #SAT. The order of the polynomial time bound of our algorithm depends on the modular treewidth. We show that this dependency cannot be avoided subject to an assumption from Parameterized Complexity