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Electronic properties of heterostructures in which a finite number of Mott-insulator layers are sandwiched by semi-infinite metallic leads are investigated by using the dynamical-mean-field method combined with the Keldysh Green's function…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
We demonstrate a new class of molecules for exceptional performance in molecular electronics and spintronics. Phenalenyl-based radicals are stable radicals whose electronic properties can be tuned readily by heteroatom substitution. We…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
We present a brief pedagogical review of theoretical Green's function methods applicable to open quantum systems out of equilibrium in general, and single molecule junctions in particular. We briefly describe experimental advances in…
The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional…
The Green's function method has applications in several fields in Physics, from classical differential equations to quantum many-body problems. In the quantum context, Green's functions are correlation functions, from which it is possible…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…
We compare convergence of isogeometric analysis (IGA), a spline modification of finite element method (FEM), with FEM in the context of our real space code for ab-initio electronic structure calculations of non-periodic systems. The…
We aim to provide engineers with an introduction to the non-equilibrium Green's function (NEGF) approach, which provides a powerful conceptual tool and a practical analysis method to treat small electronic devices quantum mechanically and…
A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the…
We present an ongoing development of an existing code for calculating ground-state, steady-state, and transient properties of many-particle systems. The development involves the addition of the full four-index two electron integrals, which…
We review the description and modeling of transport phenomena among the electron systems coupled via scalar or vector photons. It consists of three parts. The first part is about scalar photons, i.e., Coulomb interactions. The second part…
We present a new theoretical approach, unrestricted self-energy embedding theory (USEET) that is a Green's function embedding theory used to study problems in which an open, embedded system exchanges electrons with the environment. USEET…
The Ising machine is an unconventional computing architecture that can be used to solve NP-hard combinatorial optimization problems more efficiently than traditional von Neumann architectures. Fast, compact oscillator networks which provide…
A many-body Green's function approach to the microscopic theory of plasmon-enhanced spectroscopy is presented within the context of localized surface-plasmon resonance spectroscopy and applied to investigate the coupling between…