Related papers: Wavefunction extended Lagrangian Born-Oppenheimer …
The Lagrangian formulation for the irrotational wave motion is straightforward and follows from a Lagrangian functional which is the difference between the kinetic and the potential energy of the system. In the case of fluid with constant…
Taking advantage of the flexibility of the variational method with coordinate transformations, we derive a self-consistent set of equations of motion from a discretized Lagrangian to study kinetic plasmas using a Fourier decomposed…
In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…
We discuss the particle method in quantum mechanics which provides an exact scheme to calculate the time-dependent wavefunction from a single-valued continuum of trajectories where two spacetime points are linked by at most a single orbit.…
Plasmon and polariton modes are derived for an ideal semi-infinite (half-space) plasma and an ideal plasma slab by using a general, unifying procedure, based on equations of motion, Maxwell's equations and suitable boundary conditions.…
Variational integrators are a special kind of geometric discretisation methods applicable to any system of differential equations that obeys a Lagrangian formulation. In this thesis, variational integrators are developed for several…
The main purpose of the present paper is to solve the thermodynamic inconsistencies that result when deriving equivalent micropolar models of periodic beam-lattice materials through standard continualization schemes. In fact, this technique…
Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT…
Bloch-like surface waves associated with a quasiperiodic structure are observed for the first time in a classic wave propagation experiment which consists of pulse propagation with a shallow fluid covering a quasiperiodically drilled…
We present a multi-scale modeling and simulation framework for low-Reynolds number hydrodynamics of shape-changing immersed objects, e.g., biological microswimmers and active surfaces. The key idea is to consider principal shape changes as…
Since the early works[1-4] on the so-called nondiffracting waves (called also Localized Waves), a great deal of results has been published on this important subject, from both the theoretical and the experimental point of view. Initially,…
The periodic cellular topology characterizing the microscale structure of a heterogeneous material may allow the finest functional customization of its acoustic dispersion properties. The paper addresses the free propagation of elastic…
We study dynamics of fermions loaded in an optical lattice with a superimposed parabolic trap potential. In the recent Hamburg experiments [J.Heinze et.al., Phys. Rev. Lett. 110, 085302 (2013)] on quantum simulation of photoconductivity, a…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
We employ the Sagdeev pseudo-potential method to investigate the propagation of nonlinear ion waves in a relativistically degenerate electron-ion plasmas. The matching criteria for existence of such nonlinear excitations are numerically…
The Lagrangians and dissipation functions are proposed for use in the electrodynamics of the double-negative and chiral metamaterials with finite loss. The double-negative metamaterial considered here is the wires and split rings periodic…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
Molecular dynamics simulation has been used to model pattern formation in three-dimensional Rayleigh--Benard convection at the discrete-particle level. Two examples are considered, one in which an almost perfect array of hexagonally-shaped…
We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B…
We present a way of partly reincorporate the effects of the localized bonding electrons on the dynamics of their itinerant counterparts in Hubbard-like Hamiltonians. This is done by relaxing the constraint that the former should be entirely…