اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدThe method of collective variables: a link with the density functional theory
211
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
Recently, based on the method of collective variables the statistical field theory for multicomponent inhomogeneous systems was formulated [O. Patsahan, I. Mryglod, J.-M. Caillol, Journal of Physical Studies, 2007, 11, 133]. In this letter we establish a link between this approach and the classical density functional theory for inhomogeneous fluids.
قيم البحث
اقرأ أيضاً
Classical density functional theory for finite temperatures is usually formulated in the grand-canonical ensemble where arbitrary variations of the local density are possible. However, in many cases the systems of interest are closed with respect to
mass, e.g. canonical systems with fixed temperature and particle number. Although the tools of standard, grand-canonical density functional theory are often used in an ad hoc manner to study closed systems, their formulation directly in the canonical ensemble has so far not been known. In this work, the fundamental theorems underlying classical DFT are revisited and carefully compared in the two ensembles showing that there are only trivial formal differences. The practicality of DFT in the canonical ensemble is then illustrated by deriving the exact Helmholtz functional for several systems: the ideal gas, certain restricted geometries in arbitrary numbers of dimensions and finally a system of two hard-spheres in one dimension (hard rods) in a small cavity. Some remarkable similarities between the ensembles are apparent even for small systems with the latter showing strong echoes of the famous exact of result of Percus in the grand-canonical ensemble.
We construct a density functional for the lattice gas / Ising model on square and cubic lattices based on lattice fundamental measure theory. In order to treat the nearest-neighbor attractions between the lattice gas particles, the model is mapped to
a multicomponent model of hard particles with additional lattice polymers where effective attractions between particles arise from the depletion effect. The lattice polymers are further treated via the introduction of polymer clusters (labelled by the numbers of polymer they contain) such that the model becomes a multicomponent model of particles and polymer clusters with nonadditive hard interactions. The density functional for this nonadditive hard model is constructed with lattice fundamental measure theory. The resulting bulk phase diagram recovers the Bethe-Peierls approximation and planar interface tensions show a considerable improvement compared to the standard mean-field functional and are close to simulation results in three dimensions. We demonstrate the existence of planar interface solutions at chemical potentials away from coexistence when the equimolar interface position is constrained to arbitrary real values.
Since the Time-Dependent Density Functional Theory is mathematically formulated through non-linear coupled time-dependent 3-dimensional partial differential equations it is natural to expect a strong sensitivity of its solutions to variations of the
initial conditions, akin to the butterfly effect ubiquitous in classical dynamics. Since the Schrodinger equation for an interacting many-body system is however linear and (mathematically) the exact equations of the Density Functional Theory reproduce the corresponding one-body properties, it would follow that the Lyapunov exponents are also vanishing within a Density Functional Theory framework. Whether for realistic implementations of the Time-Dependent Density Functional Theory the question of absence of the butterfly effect and whether the dynamics provided is indeed a predictable theory was never discussed. At the same time, since the time-dependent density functional theory is a unique tool allowing us the study of non-equilibrium dynamics of strongly interacting many-fermion systems, the question of predictability of this theoretical framework is of paramount importance. Our analysis, for a number of quantum superfluid any-body systems (unitary Fermi gas, nuclear fission, and heavy-ion collisions) with a classical equivalent number of degrees of freedom ${cal O}(10^{10})$ and larger, suggests that its maximum Lyapunov are negligible for all practical purposes.
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is frequently used to
construct approximate functionals for the electron gas (e.g., local density approximation, gradient expansions). The precise relationship of the exact functionals for the two systems is addressed here. In particular, it is shown that the exchange - correlation functionals for the inhomogeneous electron gas and inhomogeneous jellium are the same. This justifies theoretical and quantum Monte Carlo simulation studies of jellium to guide the construction of functionals for the electron gas. Related issues of the thermodynamic limit are noted as well.
A previous analysis of scaling, bounds, and inequalities for the non-interacting functionals of thermal density functional theory is extended to the full interacting functionals. The results are obtained from analysis of the related functionals from
the equilibrium statistical mechanics of thermodynamics for an inhomogeneous system. Their extension to the functionals of density functional theory is described.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
