Quantum mechanical spatial probability densities may be obtained by solving the time independent Schrodinger equation. Statistical mechanical spatial densities may be obtained by maximizing Shannon´s entropy d(r)ln[d(r)] (where d(r) is the spatial density) subject to appropriate constraints. A classical spatial probability density may be obtained from 1/v(x) where v(x) is the velocity at position x obtained from kinetic energy + potential energy (x) =total energy. Recently, there have been attempts to link these various spatial probability densities. For example for the ground state wavefunction of a harmonic oscillator, the Schrodinger equation can be obtained from varying Shannon´s entropy with constraints because V(x) W*(x) W(x) (where W(x) is the wavefunction) can be written in the form of Shannon´s entropy times a constant [3]. Furthermore, Casal et al have maximized Tsalis´ entropy to obtain good approximations to the ground state wavefunctions of oscillators and Coulomb potentials. In [1], the classical density 1/v(x) has been calculated using energy levels from quantum mechanics, namely E=hbar w (n+.5). This density has in turn been used to calculate entropy and compared with results from wavefunctions of the Schrodinger equation with good results even for low n values even though for n=0, the wavefunction W(x)=1/C exp(-ax2) and 1/v(x) are not at all similar. The purpose of this note, is to attempt to examine the relationship between these different spatial densities.
Quantum mechanical spatial probability densities may be obtained by solving the time independent Schrodinger equation. Statistical mechanical spatial densities may be obtained by maximizing Shannon´s entropy d(r)ln[d(r)] (where d(r) is the spatial density) subject to appropriate constraints. A classical spatial probability density may be obtained from 1/v(x) where v(x) is the velocity at position x obtained from kinetic energy + potential energy (x) =total energy. Recently, there have been attempts to link these various spatial probability densities. For example for the ground state wavefunction of a harmonic oscillator, the Schrodinger equation can be obtained from varying Shannon´s entropy with constraints because V(x) W*(x) W(x) (where W(x) is the wavefunction) can be written in the form of Shannon´s entropy times a constant [3]. Furthermore, Casal et al have maximized Tsalis´ entropy to obtain good approximations to the ground state wavefunctions of oscillators and Coulomb potentials. In [1], the classical density 1/v(x) has been calculated using energy levels from quantum mechanics, namely E=hbar w (n+.5). This density has in turn been used to calculate entropy and compared with results from wavefunctions of the Schrodinger equation with good results even for low n values even though for n=0, the wavefunction W(x)=1/C exp(-ax2) and 1/v(x) are not at all similar. The purpose of this note, is to attempt to examine the relationship between these different spatial densities.
In (1), we noted that a Gaussian wavefunction may be a solution to the time-independent Schrodinger equation (e.g. the ground state solution of the quantum oscillator) and simultaneously a solution of maximizing spatial Shannon’s entropy - density(x) ln(density(x)) subject to the constraint V(x) xx constant, where density(x) =W*(x)W(x) with W(x) being the wavefunction. In (2), which deals strictly with classical probabilities and the Maxwell-Boltzmann factor n(ei) = exp(-ei/T), we argued that this function is equivalent to: ln(n(ei)) = -ei/T. This in turn is equivalent to the maximization of ln(n(ei)!) with the constraint ei n(ei) which is part of: ln( N!/ Product over i n(ei)!) with the full constraint Sum over i ei n(ei)=Eave. Here n(ei)=N p(ei) where p(ei) is a probability and N a very large number. Thus a function of exp( something) may indicate that “something” * density(x) is a constraint with -density ln(density) being Shannon’s entropy. Quantum mechanics for a bound system yields a real wavefunction W(x) such that density(x)=W(x)W(x)=probability(x). Thus maximization of Shannon’s entropy - density(x) ln (density) subject to a constraint: density(x)B(x) should correspond to a solution for density of exp( B(x)). B(x) as part of the constraint, however, should represent a physical constraint. Thus if there is a solution to the Schrodinger equation of the form exp(.5B(x)) and B(x)density(x) represents the physical constraint in the system, classical maximization of probability solves the quantum problem in such a case. The above ideas may be applied to the quantum oscillator ground state and essentially repeat what is done in (1). We, however, try to generalize them to see if they may apply to a free quantum particle. In this case the probability used is exp(ipx) which is complex. It corresponds to P(x)=exp(ipx)exp(-ipx)=1 which is a uniform distribution which has maximum lack of information.
In classical statistical mechanics, C exp[ -( mv*v/2 + V(x))/T) represents density i.e. the probability for a particle to have a velocity v and be at x. If applies this probability to Shannon’s entropy formula, one obtains C/T ( mv*v/2 + V(x)) exp[ -( mv*v/2 + V(x))/T) + exp[ -( mv*v/2 + V(x))/T) ln(C). Thus, it seems energy times density + density times ln(C) is the entropy density, a well known result in classical statistical mechanics, although sometimes not explicitly stated. The first term integrated over x is essentially the kinetic energy, while the second integrated over velocity yields the potential energy term. Thus, the first term partial density seems to be a purely momentum dependent kinetic energy piece times probability and the second a purely x dependent potential energy piece. (There is still an integral over velocity for the first term and one over x for the second to obtain the full entropy.) In quantum mechanics, we argue that a(p1)exp(ip1 x) a(p2) exp(ip2 x) serves as the probability where W(x)=Sum over p a(p) exp(ipx) = wavefunction. This leads to an expression for entropy density with two terms, one of which may be immediately integrated over momentum and the other over space. If one wishes to make a link to the classical statistical mechanical case, one may ask what requirement is necessary for the momentum related piece to represent average kinetic energy and the spatial part, average potential energy. The requirement, we find, yields the wavefunction of the ground state harmonic oscillator. For other cases, the partial density is not equivalent to average energy. Thus, we try to establish a link between entropy density and energy density, but require the kinetic energy related term to be strictly a function of momentum and the potential related term strictly one of x. In quantum mechanics, one may form averages at a point x. For example, KEave(x)= [Sum over p p*p/2m a(p) exp(ipx)]/W(x). If one examines a p/-p pair with a(p)=a(-p) (for example), cos(px) terms arise which are positive at some x and negative at others. We argued in previous notes that this represents stochastic flow in the opposite direction from that expected by -dV/dx. In other words, -dV/dx is an average which consists of stochastic force addends which may give momentum hits to the right or left, but which add to yield -dV/dx. As a result, one may have negative contributions to the kinetic energy (and density as well). In this note, we argue one may also have negative contributions to the entropy density due to this phenomenon.
In this note, we examine the behaviour of Shannon’s entropy density for some examples in quantum mechanics. We start with a quasiparticle probability P(x and p) = W(x) fp exp(ipx) (where W(x) is the wavefunction given by Sum over p fp exp(ipx)) and obtain a Shannon’s entropy (after summing on p) : Total entropy density = -P(x) ln(P(x)) - P(p) ln(P(p)) - W(x) x d/dx W(x) ((1)) It may be noted that if f(p)=f(-p) ((1)) may also be written as: Total entropy density = -P(x) ln(P(x)) - P(p) ln(P(p)) - fp p d/dp fp We consider the cases of a particle in a box with an infinite potential at the walls and the harmonic oscillator ground state. Finally we consider the influence of u(x)= [d/dx W(x)]/W(x) on the spatial change of Shannon’s spatial entropy as W(x) and u(x) are often periodic and this leads to a periodic entropy density. In general, entropy is obtained by integrating the entropy density and one may question whether one should examine the density at all. In (1), however, entropy density is considered and it seems that there are some interesting properties of Shannon’s entropy density in quantum systems. Furthermore, there has been some recent work in the literature which makes use of entropy density to create an extra potential term for the Schrodinger equation in cases of temperature.
Classical statistical mechanical density maximizes entropy subject to constraints i.e. one has the Maxwell-Boltzmann (MB) distribution P(x)P(p) proportional to exp(- pp/2mT - V(x)/T). Quantum mechanics is also a statistical theory, but it is not based on the maximization of entropy. Rather it is based on a conditional probability P(p/x) = a(p)exp(ipx)/W(x) where W(x) =wavefunction = Sum over p a(p)exp(ipx) such that: Sum over p pp/2m P(p/x) + V(x) = E (bound states). As a result, it has classical densities P(x)=W(x)W(x) and P(p)=a(p)a(p), but these in general do not maximize entropy and so do not match the MB distribution. There is a special case, however, namely the ground state oscillator for which the quantum mechanical results P(x) and P(p) are both Gaussians. It is shown in (1) that for a fixed variance, a Gaussian maximizes entropy. Thus, the MB scenario must be a Gaussian for an oscillator as it is, but the quantum result is also a Gaussian and so matches the classical statistical mechanical result. In this note, we show that the time-independent Schrodinger equation collapses to the equality situation in Heisenberg’s uncertainty principle, suggesting that the solution also represents maximum entropy.
In the literature, Shannon’s entropy with spatial density as probability i.e. density(x) ln(density(x)) appears frequently. It seems, however, that this calculation of entropy assumes no knowledge of momentum, yet density=W(x)W(x) (for a bound state) where W(x) = Sum over p a(p) exp(ipx). In other words, the wavefunction W(x) contains information about the momentum distribution associated with P(p/x)= a(p) exp(ipx)/W(x). In classical statistical mechanics, entropy is calculated using exp[ - (p*p/2m + V(x))/T) which includes both momentum and spatial considerations. In a previous note (1), we calculated a possible expression for entropy using P(p/x)P(x). This includes Shannon’s spatial entropy and other terms even if one sums over p after forming Shannon’s entropy with P(p/x)P(x). In this note, we try to consider the interpretation of these two forms of entropy.
In the literature, one often finds a quantum expression for Shannon’s entropy of the form: - (W*W) ln(W*W) ((1)) where W*W is spatial density i.e. W(x)= the wavefunction. This implies W*(x)W(x) is an independent probability. Given that W(x)= Sum over p a(p) exp(ipx), and W*W= Sum over p1, p2 a(p1)a(p2) exp(ip1 x) exp(ip2 x), one may see that for p1/-p1 in the latter with a(p)=a(-p) leads to cos(p1x) terms. These are positive and negative in different x regions. In fact, in many cases, the overall spatial density exhibits peaks and valleys suggesting that W*(x)W(x) is correlated, i.e. not independent we argue. Furthermore, the form ((1)) uses only position when there is an expectation value for < p*p> an , both functions of x, where p is momentum. Thus, the variance of p-ensemble average may change with x, yet position only is used in the computation of Shannon’s entropy, which we argue seems unusual. In a previous note (1), we suggest using a(1)exp(ip1 x) a(p2)exp(ip2 x) as the probability for Shannon’s entropy. This leads to a spatial form 2W x d/dx W which matches ((1)) for the ground state of the quantum oscillator case. For the ground state oscillator, W*W=C exp(-ax*x) i.e. a Gaussian. This suggests that for this case only, W*(x)W(x) represents an independent probability which may be used in Shannon’s entropy, we argue. We attempt to consider these issues in this note.