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The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
We propose and study a new model to describe biological invasions constrained on infinite homogeneous one dimensional metric graphs. Our model consists of an infinite PDE-ODE system where, at each vertex of the one-dimensional lattice…
The energy level spacing distribution of a tight-binding hamiltonian is monitored across the mobility edge for a fixed disorder strength. Any mixing of extended and localized levels is avoided in the configurational averages, thus…
We develop an algorithm for automatic differentiation of Metropolis-Hastings samplers, allowing us to differentiate through probabilistic inference, even if the model has discrete components within it. Our approach fuses recent advances in…
Excitations of disordered systems such as glasses are of fundamental and practical interest but computationally very expensive to solve. Here we introduce a technique for modeling these excitations in an infinite disordered medium with a…
We solve the Bogoliubov--de Gennes equations for an inhomogeneous condensate in the vicinity of a linear turning point. A stable integration scheme is developed using a transformation into an adiabatic basis. We identify boundary modes…
We formulate and validate a finite element approach to the propagation of a slowly decaying electromagnetic wave, called surface plasmon-polariton, excited along a conducting sheet, e.g., a single-layer graphene sheet, by an electric…
Several natural and artificial structures and systems are somehow optimized for performing specific functionalities. The structure and topology of cities is no exception, as it is critically important to ensure effective access to the…
Accelerated coarse-graining (CG) algorithms for simulating heterogeneous chemical reactions on surface systems have recently gained much attention. In the present paper, we consider such an issue by investigating the oscillation behavior of…
Electronic structures and optical excitations in Moebius conjugated polymers are studied theoretically. Periodic and Moebius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking exciton effects into…
In this thesis we derive a hydrodynamical model to describe the dynamics of density excitations localized at the edges of a Quantum Hall bar. In particular we show that the chiral Luttinger liquid model for the edges excitations can be…
Climate change and the rapid growth of urban populations are intensifying environmental stresses within cities, making the behavior of urban atmospheric flows a critical factor in public health, energy use, and overall livability. This…
We investigate the dynamics of chiral edge states in topological polariton systems under laser driving. Using a model system comprised of topolgically trivial excitons and photons with a chiral coupling proposed by Karzig et al. [Phys. Rev.…
Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or be…
We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…
The pseudopotential model within the Lattice Boltzmann Method (LBM) framework has emerged as a prominent approach in computational fluid dynamics due to its dual strengths in physical intuitiveness and computational tractability. However,…
Urban street networks of unplanned or self-organized cities typically exhibit astonishing scale-free patterns. This scale-freeness can be shown, within the maximum entropy formalism (MaxEnt), as the manifestation of a fluctuating system…
Cycling is reported by an average of 35\% of adults at least once per week across 28 countries, and as vulnerable road users directly exposed to their surroundings, cyclists experience the street at an intensity unmatched by other modes.…
Excitonic insulating system is studied from the viewpoints of the orbital physics in strongly correlated electron systems. An effective model Hamiltonian for low-energy electronic states is derived from the two-orbital Hubbard model with a…
Multicomponent multiphase reactive transport processes with dissolution-precipitation are widely encountered in energy and environment systems. A pore-scale two-phase multi-mixture model based on the lattice Boltzmann method (LBM) is…