Search results for "equation"
showing 10 items of 4219 documents
CONDENSATE FRACTION IN THE DYNAMIC STRUCTURE FUNCTION OF BOSE FLUIDS
2007
We present results on the behavior of the dynamic structure function in the short wave length limit using the equation of motion method. The one-body continuity equation defines the self-energy, which becomes a functional of the fluctuating two-body correlation function. We evaluate the self-energy in this limit and show that sum rules up to the second moment, which requires the self-energy in the short wave length limit and zero frequency to be proportional to the kinetic energy per particle, are exactly satisfied. We compare our results with the impulse approximation and calculate the condensate fraction. An analytic expression for the momentum distribution is also derived.
Kohn–Sham energy decomposition for molecules in a magnetic field
2018
We study the total molecular electronic energy and its Kohn–Sham components within the framework of magnetic-field density-functional theory (BDFT), an alternative to current-dependent density-functional theory (CDFT) for molecules in the presence of magnetic fields. For a selection of closed-shell dia- and paramagnetic molecules, we investigate the dependence of the total electronic energy and its Kohn–Sham components on the magnetic field. Results obtained from commonly used density-functional approximations are compared with those obtained from Lieb optimizations based on magnetic-field dependent relaxed coupled-cluster singles-and-doubles (CCSD) and second-order Moller–Plesset (MP2) den…
Three-body correlations and conditional forces in suspensions of active hard disks
2017
Self-propelled Brownian particles show rich out-of-equilibrium physics, for instance, the motility-induced phase separation (MIPS). While decades of studying the structure of liquids have established a deep understanding of passive systems, not much is known about correlations in active suspensions. In this work we derive an approximate analytic theory for three-body correlations and forces in systems of active Brownian disks starting from the many-body Smoluchowski equation. We use our theory to predict the conditional forces that act on a tagged particle and their dependence on the propulsion speed of self-propelled disks. We identify preferred directions of these forces in relation to th…
Linear-scaling self-consistent field theory based molecular dynamics: application to C60buckyballs colliding with graphite
2018
In this work, we investigate the collision of a C fullerene with graphite using large-scale molecular dynamics simulations, where the interatomic forces are computed ‘on-the-fly’ by means of self-c...
Metastability of Traffic Flow in Zero-Range Model
2007
The development of traffic jams in vehicular flow is an everyday example of the occurence of phase separation in low-dimensional driven systems, a topic which has attracted much recent interest [1–4]. In [5] the existence of phase separation is related to the size-dependence of domain currents and a quantitative criterion is obtained by considering the zero-range process (ZRP) as a generic model for domain dynamics. We use zero-range picture to study the phase separation in traffic flow in the spirit of the probabilistic (master equation) description of transportation [6]. Significantly, we find [7] that prior to condensation studied in previous works [8, 9] the system can exist in a homoge…
A Nonlinear Nonviscous Hydrodynamical Model for Change Transport Derived from Kinetic Theory
2002
In the paper, methods of Extended Thermodynamics are used to derive nonlinear closure relations for hydrodynamical models for charge transport in metals or in semiconductors, neglecting viscous phenomena. For the sake of simplicity only the case of single parabolic band approximation is studied. In this work the velocity v i is not considered as a small parameter; therefore, the models obtained can be useful when one wishes to study phenomena in a neighborhood of a stationary non-equilibrium process.
Non-classical Velocity Statistics in Counterflow Quantum Turbulence
2014
In this work we analyse the statistical distribution of turbulent superfluid velocity components in a He II counterflow channel, via two-dimensional numerical simulations pre- sented in past studies. The Probability Density Functions (PDFs) of the superfluid velocity components are investigated at lengthscales smaller than the average intervortex spacing, for varying vortex densities and different wall-normal distances. The results obtained con- firm the non-classical signature of quantum turbulence already observed in past numerical studies.
Comparison of Dissipative Particle Dynamics and Langevin thermostats for out-of-equilibrium simulations of polymeric systems
2007
In this work we compare and characterize the behavior of Langevin and Dissipative Particle Dynamics (DPD) thermostats in a broad range of non-equilibrium simulations of polymeric systems. Polymer brushes in relative sliding motion, polymeric liquids in Poiseuille and Couette flows, and brush-melt interfaces are used as model systems to analyze the efficiency and limitations of different Langevin and DPD thermostat implementations. Widely used coarse-grained bead-spring models under good and poor solvent conditions are employed to assess the effects of the thermostats. We considered equilibrium, transient, and steady state examples for testing the ability of the thermostats to maintain const…
Spinorial formulation of the GW-BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenides
2021
In many paradigmatic materials, such as transition metal dichalcogenides, the role played by the spin degrees of freedom is as important as the one played by the electron-electron interaction. Thus an accurate treatment of the two effects and of their interaction is necessary for an accurate and predictive study of the optical and electronic properties of these materials. Despite the fact that the GW-BSE approach correctly accounts for electronic correlations, the spin-orbit coupling effect is often neglected or treated perturbatively. Recently, spinorial formulations of GW-BSE have become available in different flavors in material-science codes. However, an accurate validation and comparis…
Time-dependent density-functional theory of strong-field ionization of atoms by soft x rays
2014
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