Dynamics of liquid4Hein confined geometries from time-dependent density functional calculations
نویسندگان
چکیده
منابع مشابه
Dynamical density functional theory with hydrodynamic interactions in confined geometries.
We study the dynamics of colloidal fluids in both unconfined geometries and when confined by a hard wall. Under minimal assumptions, we derive a dynamical density functional theory (DDFT) which includes hydrodynamic interactions (HI; bath-mediated forces). By using an efficient numerical scheme based on pseudospectral methods for integro-differential equations, we demonstrate its excellent agre...
متن کاملTime-dependent density functional molecular dynamics simulation
We present a scheme to simulate the coupled electron-ion dynamics within the density functional theory. In our scheme, letting the electrons and ions follow the time-dependent Kohn-Sham equation and the Newton equation, respectively, ultrafast dynamics induced by electronic excitation is investigated. We first show approximations made in that simulation to clarify the advantage and limitation o...
متن کاملSpin dynamics from time-dependent spin-density-functional theory.
We derive the spin-wave dynamics of a magnetic material from the time-dependent spin-density-functional theory in the linear response regime. The equation of motion for the magnetization includes, besides the static spin stiffness, a "Berry curvature" correction and a damping term. A gradient expansion scheme based on the homogeneous spin-polarized electron gas is proposed for the latter two qu...
متن کاملShort-time dynamics of colloidal suspensions in confined geometries
We analyze the short-time dynamical behavior of a colloidal suspension in a confined geometry. We analyze the relevant dynamical response of the solvent, and derive the temporal behavior of the velocity autocorrelation function, which exhibits an asymptotic negative algebraic decay. We are able to compare quantitatively with theoretical expressions, and analyze the effects of confinement on the...
متن کاملVibronic structure of the permanganate absorption spectrum from time-dependent density functional calculations.
The UV absorption spectrum of the permanganate anion is a prototype transition-metal complex spectrum. Despite this being a simple d0 Td system, for which a beautiful spectrum with detailed vibrational structure has been available since 1967, the assignment of the second and third bands is still very controversial. The issue can be resolved only by an elucidation of the intricate vibronic struc...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2003
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.67.104501