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Phonon transmission across interfaces of dissimilar materials has been studied intensively in the recent years by using atomistic simulation tools owing to its importance in determining the effective thermal conductivity of nanostructured…
The theory of Nonequilibrium Green functions (NEGF) has seen a rapid development over the recent three decades. Applications include diverse correlated many-body systems in and out of equilibrium. Very good agreement with experiments and…
Emphasizing the contribution of Professor Roger A Cowley, FRS to the Theory of Raman Scattering from crystals, the development of the Theory of Raman cattering since 1928 has been briefly discussed. Some experimental studies of Strontium…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials. These interactions are described by n-th order interatomic force constants (n-IFCs), which can be viewed as high-dimensional tensors…
A semiempirical theory for the excitation and subsequent relaxation of nonthermal electrons is described. The theory, which is applicable to ultrafast-laser excited metals, is based on the Boltzmann transport equation for the carrier…
The photovoltaic characteristics of an ultra-thin GaAs solar cell with gold back reflector are simulated using the standard semi-classical drift-diffusion-Poisson model and an advanced microscopic quantum-kinetic approach based on the…
We investigate the electric and thermoelectric transport coefficients of nanocomposites using the Non-Equilibrium Greens Function (NEGF) method, which can accurately capture the details of geometry and disorder in these structures. We…
The analysis of quasielastic neutrino and antineutrino-nucleus scattering cross sections requires relativistic theoretical descriptions also accounting for the role of final-state interactions (FSI). In the relativistic Green's function…
We put forward a practical nonequilibrium Green's function (NEGF) scheme to perform real-time evolutions of many-body interacting systems driven out of equilibrium by external fields. CHEERS is a computational tool to solve the NEGF…
A spin metal-oxide-semiconductor field-effect-transistor (spin MOSFET), which combines a Schottky-barrier MOSFET with ferromagnetic source and drain contacts, is a promising device for spintronic logic. Previous simulation studies predict…
In non-classical linear transport the chord length distribution between collisions is non-exponential and attenuation does not respect Beer's law. Generalized radiative transfer (GRT) extends the classical theory to account for such…
We develop a nonperturbative dynamical theory (NDT) to calculate the retarded Green's function under nonequilibrium conditions. The NDT is particularly useful for treating nonequilibrium transport problems in systems with strong…
We discuss recent \emph{ab initio} calculations based on self-consistent Green's function theory. It is found that a simple extension of the formalism to account for two-nucleon scattering outside the model space allows to calculate…
Extended Huckel theory (EHT) along with NEGF (Non-equilibrium Green's function formalism) has been used for modeling coherent transport through molecules. Incorporating dephasing has been proposed to theoretically reproduce experimental…
Acoustic phonons play a special role in lattice heat transport, and confining these low-energy modes in low-dimensional materials may enable nontrivial transport phenomena. By applying lowest-order anharmonic perturbation theory to an…
The cohesion and conductance of a point contact in a two-dimensional metallic nanowire are investigated in an independent-electron model with hard-wall boundary conditions. All properties of the nanowire are related to the Green's function…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
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…