Related papers: Coherent Potential Approximation as a Voltage Prob…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
The theoretical description of modern nanoelectronic devices requires a quantum mechanical treatment and often involves disorder, e.g. form alloys. Therefore, the ab initio theory of transport using non-equilibrium Green's functions is…
The design and optimization of realistic architectures for fault-tolerant quantum computation requires error models that are both reliable and amenable to large-scale classical simulation. Perhaps the simplest and most practical…
We present a new technique called contrastive principal component analysis (cPCA) that is designed to discover low-dimensional structure that is unique to a dataset, or enriched in one dataset relative to other data. The technique is a…
Highly filled conductive polymer composites (CPCs) are widely used in applications such as bipolar plate materials for polymer electrolyte membrane fuel cells and redox flow batteries, electromagnetic interference shielding and sensors due…
Quantum nuclear effects and anharmonicity impact a wide range of functional materials and their properties. One of the most powerful techniques to model these effects is the Stochastic Self-Consistent Harmonic Approximation (SSCHA).…
We present a self-consistent method for the evaluation of the electronic current flowing through a multi-terminal molecular wire. The method is based on Buttiker- Landauer theory which relates the current to one-electron scattering…
We investigate the transport properties of a quantum wire of weakly interacting fermions in the presence of local particle loss. We calculate current and conductance in this system due to applied external chemical potential bias that can be…
The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the…
Coherent transition radiation (CTR) from relativistic electron beam interaction with an overdense plasma foil is investigated by making use of two-dimensional particle-in-cell simulations. Well-defined single electron beam either of uniform…
We discuss a possible form for a theory akin to local density functional theory, but able to produce van der Waals energies in a natural fashion. The usual Local Density Approximation (LDA) for the exchange and correlation energy $E_{xc}$…
The framework of the Perturbed Static Path Approximation (PSPA) is used to calculate the partition function of a finite Fermi system from a Hamiltonian with a separable two body interaction. Therein, the collective degree of freedom is…
We study a molecular lattice Hamiltonian in which polaronic charge carriers interact with non linear potentials provided by local atomic fluctuations between two equilibrium sites. The path integral formalism is applied to select the class…
Recent electronic transport experiments using metallic contacts attached to proteins identified some 'stylized facts' which contradict conventional wisdom that increasing either the spatial distance between the electrodes or the temperature…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
The influence of ions on the bulk phase behavior of binary liquid mixtures acting as their solvents and on the corresponding interfacial structures close to a planar wall is investigated by means of density functional theory based on local…
The transfer matrix formalism is implemented in the form of the multiple collision technique to account for dissipative transmission processes by using complex potentials in several models of atomic chains. The absorption term is rigorously…
Conformal Prediction (CP) is a principled framework for quantifying uncertainty in blackbox learning models, by constructing prediction sets with finite-sample coverage guarantees. Traditional approaches rely on scalar nonconformity scores,…
A new approach for analyzing waveguide junctions containing conductive cylindrical objects is proposed. The algorithm is based on mode matching technique using local projection functions, which improves the numerical conditioning of the…
We follow the evolution of the Ionization Potential (IP) for the paradigmatic quasi-one-dimensional trans-acetylene family of conjugated molecules, from short to long oligomers and to the infinite polymer trans-poly-acetylene (TPA). Our…