Related papers: Wavefunction extended Lagrangian Born-Oppenheimer …
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
The particle proper orthogonal decomposition (PPOD) is demonstrated on cases of particle flows in decaying homogeneous isotropic turbulence. Data is generated through one-way coupled simulations, where particle positions and velocities are…
The general method to obtain solutions of the Maxwellian equations from scalar representatives is developed and applied to the diffraction of electromagnetic waves. Kirchhoff's integral is modified to provide explicit expressions for these…
We propose a model for a molecular motor in a molecular electronic junction driven by a natural manifestation of Landauer's blowtorch effect. The effect emerges via the interplay of the electronic friction and diffusion coefficients, each…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
We investigate the range of applicability of a model for the real-space power spectrum based on N-body dynamics and a (quadratic) Lagrangian bias expansion. This combination uses the highly accurate particle displacements that can be…
In this work the explicit solution of the electronic plasma diffusion with radiation reaction force, under the action of an exponential decay external electric field is given. The electron dynamics is described by a classical generalized…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
The numerical analysis of elastic wave propagation in unbounded media may be difficult due to spurious waves reflected at the model artificial boundaries. This point is critical for the analysis of wave propagation in heterogeneous or…
The equations of continuum hydrodynamics can be derived from the Boltzmann equation, which describes rarefied gas dynamics at the kinetic level, by means of the Chapman-Enskog expansion. This expansion assumes a small Knudsen number, and as…
Using the very basic physics principles, we have studied the implications of quantum corrections to classical electrodynamics and the propagation of electromagnetic waves and pulses. The initial nonlinear wave equation for the…
A proof of the resonant property of linear periodically loaded antennas with subwavelength elements is obtained by applying a Lagrangian formalism. A Lagrangian is developed by modeling the antenna with lumped inductance and capacitance…
Controlling low power light beam self-confinement with ultrafast response time opens up opportunities for the development of signal processing in microdevices. The combination of highly nonlinear medium with the tight confinement of…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
Energy transmission over long distances by waves is a key mechanism for many natural processes. This possibility arises when an inhomogeneous medium is arranged in such a manner that it enables a certain type of wave to propagate with…
Most physical systems are modelled by an ordinary or a partial differential equation, like the n-body problem in celestial mechanics. In some cases, for example when studying the long term behaviour of the solar system or for complex…
The properties of amplitude modulated broadband Alfven waves is investigated. In particular, the dynamics of circularly polarized dispersive Alfven waves, governed by a derivative nonlinear Schroedinger equation, is analyzed using the…
We identify an intriguing feature of the electron-vibrational dynamics of molecular systems via a computational examination of \emph{trans}-polyacetylene oligomers. Here, via the vibronic interactions, the decay of an electron in the…
Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…