Time-dependent density functional theory quantum transport simulation in non-orthogonal basis

Time-dependent density functional theory quantum transport simulation in non-orthogonal basis.

Basing on the earlier works on the hierarchical equations of motion for quantum transport, we present in this paper a first principles scheme for time-dependent quantum transport by combining time-dependent density functional theory (TDDFT) and Keldysh's non-equilibrium Green's function formalism. This scheme is beyond the wide band limit approximation and is directly applicable to the case of ...

Time-dependent density functional theory for quantum transport.

Based on our earlier works [X. Zheng et al., Phys. Rev. B 75, 195127 (2007); J. S. Jin et al., J. Chem. Phys. 128, 234703 (2008)], we propose a rigorous and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The proposed approach combines time-dependent density functional theory with quantum dissipation theory, and results in a useful tool for st...

Time Dependent Density Functional Theory in Quantum Liquids

The density functional (DF) approach is a well established theory for investigating important ground state properties (energies and density profiles) of quantum many body systems. In the last decades it has been systematically applied (mainly in the so called local density approximation) to a large variety of electronic systems. Applications to strongly interacting quantum systems (helium) has ...

Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.

Time-dependent density functional theory (TDDFT) has broad application in the study of electronic response, excitation and transport. To extend such application to large and complex systems, we develop a reformulation of TDDFT equations in terms of non-orthogonal localized molecular orbitals (NOLMOs). NOLMO is the most localized representation of electronic degrees of freedom and has been used ...

Reformulating Time-Dependent Density Functional Theory (TDDFT) with Non-orthogonal Localized Molecular Orbitals