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World Scientific series in 20th century physics

Exact local density method for linear harmonic oscillator

G. P. Lawes, N. H. March

Published Sep 1, 2009• 0 citations
Publisher

Abstract

Using an exact form for the particle density for N particles moving independently in a linear harmonic oscillator potential, a differential equation is derived for the particle density. This is then shown to be exactly that which is obtained from a local density assumption for the kinetic energy density t, in the form −1/2Σψi(δ2/δx2) ψi. The form of the kinetic energy density functional is then discussed in this example. The implications for wider classes of potential are briefly referred to.

DOI
10.1142/9789814271783_0064

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Using an exact form for the particle density for N particles moving independently in a linear harmonic oscillator potential, a differential equation is derived for the particle density. This is then shown to be exactly that which is obtained from a local density assumption for the kinetic energy density t, in the form −1/2Σψi(δ2/δx2) ψi. The form of the kinetic energy density functional is then discussed in this example. The implications for wider classes of potential are briefly referred to.
Using an exact form for the particle density for N particles moving independently in a linear harmonic oscillator potential, a differential equation is derived for the particle density. This is then shown to be exactly that which is obtained from a local density assumption for the kinetic energy density t, in the form −1/2Σψi(δ2/δx2) ψi. The form of the kinetic energy density functional is then discussed in this example. The implications for wider classes of potential are briefly referred to.
For the system of noninteracting fermions in a one-body potential , the local virial theorems (LVT) are relations, at a given point in space, between this potential, kinetic energy and particle densities. It was recently shown (Brack et al 2010 J. Phys. A: Math. Theor. 43 255204) that for d-dimensional linear and also for isotropic harmonic oscillator potentials these LVTs are exactly satisfied. We present alternative and simple proofs of these theorems, by consideration of the canonical or Bloch density matrix and its relation to the kinetic energy density. The explicit analytical forms of the Bloch density matrix are used for the above-mentioned potentials to achieve the proofs. For the case of linear potential, we obtain a more general result for the so-called semilocal virial theorem, and for the harmonic oscillator potential case we derive a new relationship between the diagonal part of the canonical bloch density and the kinetic energy density.
From the explicit solution of a two-level problem previously obtained, it is proved that the single-particle kinetic energy density functional ts{t}_{s}ts​[\ensuremath{\rho}] is the density \ensuremath{\rho} times a function solely of the ratio \ensuremath{\rho}'/\ensuremath{\rho}, with \ensuremath{\rho}' the first derivative of \ensuremath{\rho}. For an n-level system with a harmonic-oscillator potential, the form of ts{t}_{s}ts​[\ensuremath{\rho}] is explicitly obtained. Again ts{t}_{s}ts​[\ensuremath{\rho}] involves only \ensuremath{\rho} and \ensuremath{\rho}'; no higher derivatives appear.
We investigate the particle and kinetic-energy densities for a system of N fermions confined in a potential V (r). In an earlier paper (Brack and Murthy 2003 J. Phys. A: Math. Gen. 36 1111), some exact and asymptotic relations involving the particle density and the kinetic-energy density locally, i.e. at any given point r, were derived for isotropic harmonic oscillators in arbitrary dimensions. In this paper, we show that these local virial theorems (LVTs) also hold exactly for linear potentials in arbitrary dimensions and for the one-dimensional box. We also investigate the validity of these LVTs when they are applied to arbitrary smooth potentials. We formulate generalized LVTs that are suggested by a semiclassical theory which relates the density oscillations to the closed non-periodic orbits of the classical system. We test the validity of these generalized theorems numerically for various local potentials. Although formally they are only valid asymptotically for large particle numbers N, we show that practically they are surprisingly accurate also for moderate values of N.