Related papers: The particle-hole map: formal derivation and numer…
A phenomenological model of the time evolution of a particle wavepacket is presented that is subject to scattering event with small momentum transfer. It is suited for three dimensions and allows for an additional potential. For a random…
The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into…
We introduce an atomistic approach to the dissipative quantum dynamics of charged or neutral excitations propagating through macromolecular systems. Using the Feynman-Vernon path integral formalism, we analytically trace out from the…
Dynamic Fault Trees (DFTs) is a widely used failure modeling technique that allows capturing the dynamic failure characteristics of systems in a very effective manner. Simulation and model checking have been traditionally used for the…
Photoemission orbital tomography (POT) from photoelectron momentum maps (PMMs) has enabled detailed analysis of the shape and energy of molecular orbitals in the adsorbed state. This study proposes a new POT method based on the PhaseLift.…
Particle-Mesh (PM) codes are still very useful tools for testing predictions of cosmological models in cases when extra high resolution is not very important. We release for public use a cosmological PM N-body code. We provide a complete…
In this work we present an application of the lambda-phi^4 field theoretical model to the adsorption of atoms and molecules on metallic surfaces - the electrochemical deposition. The usual approach to this system consists in the…
Graph transformation approaches have been successfully used to analyse and design chemical and biological systems. Here we build on top of a DPO framework, in which molecules are modelled as typed attributed graphs and chemical reactions…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
The HHL algorithm for matrix inversion is a landmark algorithm in quantum computation. Its ability to produce a state $|x\rangle$ that is the solution of $Ax=b$, given the input state $|b\rangle$, is envisaged to have diverse applications.…
The particle-hole excitation spectrum for doped graphene is calculated from the dynamical polarizability. We study the zero and finite magnetic field cases and compare them to the standard two-dimensional electron gas. The effects of…
Condensed-phase spectral line shapes encode the strength and timescale of interactions between molecules and their environments, yet these ideas are often difficult to introduce at the undergraduate level due to their reliance on formal…
We review the path integral method wherein quantum systems are mapped with Feynman's path integrals onto a classical system of "ring-polymers" and then simulated with the Monte Carlo technique. Bose or Fermi statistics correspond to…
The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory (DFT). Related to the lack of…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
The effects of a beamsplitter are frequently described mathematically as a matrix acting on a two input ports vector. This might be comprehensive for a scalar field but certainly insufficient in case of photons which are vector fields. In…
Port-Hamiltonian (pH) systems are a very important modeling tool in almost all areas of systems and control, in particular in network based model of multi-physics multi-scale systems. They lead to remarkably robust models that can be easily…
A simulation package employing a Particle in Cell (PIC) method is developed to study the high current beam transport and the dynamics of plasmas. This package includes subroutines those are suited for various planned projects at University…
We study the problem of injecting single electrons into interacting one-dimensional quantum systems, a fundamental building block for electron quantum optics. It is well known that such injection leads to charge and energy…
We describe a new hybrid framework to model non-thermal spectral signatures from highly energetic particles embedded in a large-scale classical or relativistic MHD flow. Our method makes use of \textit{Lagrangian} particles moving through…