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arXiv:0903.2172 · Journal of Physics A Mathematical and Theoretical

Exact and asymptotic local virial theorems for finite fermionic systems

M. Brack, A Koch, M V N Murthy, Jérôme Roccia

Published May 27, 2010• 6 citations
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Abstract

We investigate the particle and kinetic-energy densities for a system of $N$ fermions confined in a potential $V(\bfr)$. In an earlier paper [J. Phys. A: Math. Gen. {\bf 36}, 1111 (2003)], some exact and asymptotic relations involving the particle density and the kinetic-energy density locally, i.e. at any given point $\bfr$, were derived for isotropic harmonic oscillators in arbitrary dimensions. In this paper we show that these {\it local virial theorems} (LVT) 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 supported 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 they formally are only valid asymptotically for large particle numbers $N$, we show that they practically are surprisingly accurate also for moderate values of $N$.

DOI
10.1088/1751-8113/43/25/255204

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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.
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We derive simple analytical expressions for the particle density $\ensuremath{\rho}(r)$ and the kinetic energy density $\ensuremath{\tau}(r)$ for a system of noninteracting fermions in a ddd-dimensional isotropic harmonic oscillator potential. We test the Thomas-Fermi (TF, or local-density) approximation for the functional relation $\ensuremath{\tau}[\ensuremath{\rho}]$ using the exact $\ensuremath{\rho}(r)$ and show that it locally reproduces the exact kinetic energy density $\ensuremath{\tau}(r)$, including the shell oscillations, surprisingly well everywhere except near the classical turning point. For the special case of two dimensions (2D), we obtain the unexpected analytical result that the integral of ${\ensuremath{\tau}}_{\mathrm{TF}}[\ensuremath{\rho}(r)]$ yields the exact total kinetic energy.
We investigate the particle and kinetic energy densities of harmonically trapped fermion gases at zero temperature in arbitrary dimensions. We derive differential equations connecting these densities, which so far have been proved only in one or two dimensions, and give other interesting relations involving several densities or the particle density alone. We show that in the asymptotic limit of large particle numbers, the densities go over into the semi-classical Thomas–Fermi (TF) densities. Hereby the Fermi energy to be used in the TF densities is uniquely identified. We derive an analytical expansion for the remaining oscillating parts and obtain very simple closed forms for the leading-order oscillating densities. Finally, we show that the simple TF functional relation τ TF [ρ] between kinetic and particle densities is also fulfilled for the asymptotic quantum densities τ( r ) and ρ( r ) including their leading-order oscillating terms.
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