Related papers: Wavefunction extended Lagrangian Born-Oppenheimer …
A new computational method is presented for study suspensions of charged soft particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins and porous particles…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…
Calculations of propagating quantum trajectories associated to a wave function provide new insight into quantum processes such as particle scattering and diffraction. Here, hydrodynamic calculations of electron beam imaging under conditions…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
We develop a new envelope-function formalism to describe electrons in slowly-varying inhomogeneously strained semiconductor crystals. A coordinate transformation is used to map a deformed crystal back to geometrically undeformed structure…
Foundations of a new projection-based model reduction approach for convection dominated nonlinear fluid flows are summarized. In this method the evolution of the flow is approximated in the Lagrangian frame of reference. Global basis…
In the generalized Born-Infeld electrodynamics discovered by Bandos, Lechner, Sorokin and Townsend, we study transverse electric waves propagating perpendicular to a constant magnetic field background in a parallel-plate waveguide. The…
We develop an effective low-energy, long-wavelength theory of a bulk supersolid--a putative phase of matter with simultaneous crystallinity and Bose condensation. Using conservation laws and general symmetry arguments we derive an effective…
Non-linear electrodynamic models are re-assessed in this paper to pursue an investigation of the kinematics of the Compton effect in a magnetic background. Before considering specific models, we start off by presenting a general non-linear…
Certain types of electro-magnetic waves propagating in a plasma can undergo a mode conversion process. In magnetic confinement fusion, this phenomenon is very useful to heat the plasma, since it permits to transfer the heat at or near the…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Further development of the method of quantum hydrodynamics in application for Bose-Einstein condensates (BECs) is presented. To consider evolution of polarization direction along with particles movement we have developed corresponding set…
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…
It is well known that the classical energetically consistent micropolar model has limits in simulating the frequency band structure of packed granular materials (see Merkel et al., 2011). It is here shown that if a standard continualization…
We present a simple method to expedite simulation of quantum wave-packet dynamics by more than a factor of $2$ with the Strang split-operator propagation. Dynamics of quantum wave-packets are often evaluated using the the \emph{Strang}…
We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…
Artificial bilayer lipid membranes (BLMs), along with patch-clamped membranes, are frequently used for functional analyses of membrane proteins. In both methods, the electric properties of membranes are characterized by only one parameter,…
Ion-acoustic modes propagating in unmagnetized dusty plasmas are studied by applying a generic collisionless fluid model. An Eulerian-to-Lagrangean variable transformation leads to a new system of evolution equations, which may be combined…
The limits of linear electrodynamics are reviewed, and possible directions of nonlinear extension are explored. The central theme is that the qualitative character of the empirical successes of quantum electrodynamics must be used as a…