Related papers: An approximate method for calculating transfer int…
The hopping matrix element $t$ quantifies the quantum-mechanical coupling between frontier orbitals on a pair of nearby molecules. Convenient and generally applicable methods to determine $t$ from DFT calculations are lacking; $t$ can be…
In a recent article the authors showed that the radiative Transfer equations with multiple frequencies and scattering can be formulated as a nonlinear integral system. In the present article, the formulation is extended to handle reflective…
We propose a scheme for constructing classical spin Hamiltonians from Hunds coupled spin-fermion models in the limit J_H/t \to \infinity. The strong coupling between fermions and the core spins requires self-consistent calculation of the…
We study the information transferring ability of a spin-1/2 XXZ Hamiltonian for two different modes of state transfer, namely, the well studied attaching scenario and the recently proposed measurement induced transport. The latter one has…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
Diffusion Monte Carlo is one of the most accurate scalable many-body methods for solid state systems. However, to date, spin-orbit interactions have not been incorporated into these calcualtions at a first-principles level; only having been…
We compute the action-angle variables for a Hamiltonian flow of the inhomogeneous six-vertex model, from a formulation introduced in a 2022 work due to Keating, Reshetikhin, and Sridhar, hence confirming a conjecture of the authors as to…
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…
In this paper we describe a method of calculation of master integrals based on the solution of systems of difference equations in one variable. Various explicit examples are given, as well as the generalization to arbitrary diagrams.
In this methodology focused paper we scrutinize the application of the band-coherent Boltzmann equation approach to calculating the conductivity of chiral particles. As the ideal testing ground we use the two-band kinetic Hamiltonian with…
A uniformly coupled double quantum Hamiltonian for a spin chain has recently been implemented experimentally. We propose a method for the determination of initial quantum states that will provide perfect or near-perfect state transmission…
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate…
We investigate the conformation-dependent electron transfer in a biphenyl molecule within a simple tight-binding framework. The overall junction current and circular currents in two benzene rings driven by applied bias voltage are…
The dominantly orbital state method allows a semiclassical description of quantum systems. At the origin, it was developed for two-body relativistic systems. Here, the method is extended to treat two-body Hamiltonians and systems with three…
We explore the combination of deterministic and Monte Carlo methods to facilitate efficient automatic numerical computation of multidimensional integrals with singular integrands. Two adaptive algorithms are presented that employ recursion…
We present a numerical algorithm to solve the Boltzmann equation for the electron distribution function in magnetic multilayer heterostructures with non-collinear magnetizations. The solution is based on a scattering matrix formalism for…
Whitham modulation theory for the two dimensional Benjamin-Ono (2DBO) equation is presented. A system of five quasi-linear first-order partial differential equations is derived. The system describes modulations of the traveling wave…
A novel efficient method to calculate the scattering matrix (SM) of arbitrary tight-binding Hamiltonians is proposed, including cases with multiterminal structures. In particular, the SM of two kind of fundamental structures are given,…
We have developed an efficient computational method to treat long, one-dimensional systems of strongly-interacting atoms forming self-assembled spin chains. Such systems can be used to realize many spin chain model Hamiltonians tunable by…
Pendry and MacKinnon meaningful discretization of Maxwell's equations was put forward specifically as part of a finite-element numerical algorithm. By contrast with a numerical approach, in the same spirit evoked by the relationships…