Related papers: An orthogonal electronic state view on charge delo…
We reelaborate on a general method for diagonalizing a wide class of nonlinear Hamiltonians describing different quantum optical models. This method makes use of a nonlinear deformation of the usual su(2) algebra and when some physical…
Conjugated polymers are experiencing a surge of renewed interest due to their promising applications in various organic electronic devices. These include organic light-emitting diodes (OLEDs), field-effect transistors (FETs), and organic…
To gain insight into the mechanism of charge-ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2M$^{n+}$ $\rightarrow$ M$^{(n+1)+}$ + M$^{(n-1)+}$, we (1) review and reconsider the charge state…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
This work presents an exactly soluble scheme to address the problem of optimal transfer of quantum states through a set of $s$ harmonic oscillators composing a network with connected ends as a closed quantum circuit. For this purpose we…
The configuration interaction (CI) is a versatile wavefunction theory for interacting fermions but it involves an extremely long CI series. Using a symmetric tensor decomposition (STD) method, we convert the CI series into a compact and…
We study quantum percolation which is described by a tight-binding Hamiltonian containing only off-diagonal hopping terms that are generally in quenched binary disorder (zero or one). In such a system, transmission of a quantum particle is…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like characteristics even when the crystal structure is completely absent,…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
The hydrated electron ($e_{aq}^-$), a key species in radiation chemistry, is traditionally modeled as an interior electron confined within a solvent cavity and stabilized by electrostatic interactions. However, this picture fails to account…
In this paper we study thermo-electric transport in interacting two-dimensional Dirac-type systems using a phenomenological Boltzmann approach. We consider a setup that can accommodate electrons, holes, and collective modes. In the first…
Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the…
Delocalization problem for a two-dimensional non-interacting electron system is studied under a random magnetic field. With the presence of a random magnetic field, the Hall conductance carried by each eigenstate can become nonzero and…
The Poisson-Boltzmann mean-field description of ionic solutions has been successfully used in predicting charge distributions and interactions between charged macromolecules. While the electrostatic model of charged fluids, on which the…
Recent works have shown that the spectroscopic access to highly-excited states provides enough information to characterize transition states in isomerization reactions. Here, we show that the transition state of the bond breaking HCN-HNC…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
We propose a framework for the connection between local symmetries of discrete Hamiltonians and the design of compact localized states. Such compact localized states are used for the creation of tunable, local symmetry-induced bound states…