Вы находитесь на странице: 1из 7

Communication: Quantum mechanics without wavefunctions

Jeremy Schiff, and Bill Poirier

Citation: The Journal of Chemical Physics 136, 031102 (2012); doi: 10.1063/1.3680558
View online: https://doi.org/10.1063/1.3680558
View Table of Contents: http://aip.scitation.org/toc/jcp/136/3
Published by the American Institute of Physics

Articles you may be interested in


Perspective: Reaches of chemical physics in biology
The Journal of Chemical Physics 139, 121701 (2013); 10.1063/1.4820139

On Line Analysis of Subjective Preference Data


The Journal of the Acoustical Society of America 42, 1199 (1967); 10.1121/1.2144160

Bohmian mechanics with complex action: A new trajectory-based formulation of quantum mechanics
The Journal of Chemical Physics 125, 231103 (2006); 10.1063/1.2400851

Statistical physics of self-replication


The Journal of Chemical Physics 139, 121923 (2013); 10.1063/1.4818538

The laws of life


Physics Today 70, 42 (2017); 10.1063/PT.3.3493

Darwinian demons, evolutionary complexity, and information maximization


Chaos: An Interdisciplinary Journal of Nonlinear Science 21, 037110 (2011); 10.1063/1.3643064
THE JOURNAL OF CHEMICAL PHYSICS 136, 031102 (2012)

Communication: Quantum mechanics without wavefunctions


Jeremy Schiff1 ,a) and Bill Poirier2,b)
1
Department of Mathematics, Bar-Ilan University, Ramat Gan 52900, Israel
2
Department of Chemistry and Biochemistry, Texas Tech University, Box 41061, Lubbock, Texas 79409-1061, USA and
Department of Physics, Texas Tech University, Box 41051, Lubbock, Texas 79409-1051, USA

(Received 22 November 2011; accepted 11 January 2012; published online 19 January 2012)

We present a self-contained formulation of spin-free non-relativistic quantum mechanics that


makes no use of wavefunctions or complex amplitudes of any kind. Quantum states are represented
as ensembles of real-valued quantum trajectories, obtained by extremizing an action and satisfying
en-ergy conservation. The theory applies for arbitrary configuration spaces and system
dimensionalities. Various beneficial ramifications—theoretical, computational, and
interpretational—are discussed. © 2012 American Institute of Physics. [doi:10.1063/1.3680558]

I. INTRODUCTION The relevant PDEs can be derived from an action prin-


ciple. We discuss symmetries of the action principle, asso-
For nearly a century, quantum mechanics has presented
ciated conserved quantities, and other properties, such as a
philosophical and interpretational conundrums that remain
heretofore unexpected Hamiltonian structure in the case of 1D
as controversial as ever. Far from disappearing into the
time-independent quantum mechanics (TIQM), which also
realm of esoteric academic debate, recent experimental
serves as the basis of an accurate many-D numerical scheme.
advances, e.g., in entanglement, decoherence, and quantum
We single out a specific choice of Lagrangian or gauge, and
comput-ing, have brought such questions to the forefront of
show why this choice may be regarded as physically pre-ferred.
topical interest. The various competing viewpoints—
Likewise, we single out a specific choice of trajectory-labeling
Copenhagen,1 Bohmian,2–4 many worlds,5 etc.—differ coordinate(s), in terms of which the resultant PDE exhibits no
substantially in terms of their ontological interpretation of explicit coordinate dependences. We present sim-ple analytical
and its collapse, yet are all alike in their reliance upon a solutions, and discuss some initial numerical re-sults that
complex-valued wavefunc-tion, and its propagation via the appear very promising for molecular and chemical physics
time-independent or time-dependent Schrödinger equation applications. The reformulation of quantum mechan-ics in
(TI/DSE). Evidently, a com-pletely self-contained, classical- terms of trajectory ensembles, in addition to shedding light on
like, and real-valued formu-lation of quantum theory without complex theoretical issues, evidently also provides important
wavefunctions—if such a thing were possible—would
practical benefits.
necessarily present novel and potentially very important
interpretational and computational ramifications.
The aim of this paper is to show that for non-relativistic II. THE 1D TIME-INDEPENDENT CASE
spin-free quantum mechanics, the above can be realized. (A
different approach is described in Ref. 6.) In particular, a As shown in Ref. 7, 1D TIQM states can be represented
quantum state can be represented as an ensemble of real- uniquely with a single trajectory, x(t). The theory is one of a
valued quantum trajectories, satisfying a self-contained par- broad class of dynamical laws, for which the Lagrangian and
tial differential equation (PDE). This was shown in a recent the energy are of the form
paper7 by one of the authors (Poirier) for both the one- 1
2
dimensional (1D) TISE and TDSE. It transpired that similar L(x, x,˙ x,¨ . . .) = 2 mx˙ − V (x) − Q(x,˙ x,¨ . . .) , (1)
work had already been done for the TISE in 1D, 8 the TDSE
in 3D,9 and in greater generality.10 In the current paper, we 1
2
simplify, unify, and generalize these previous constructions, E(x, x,˙ x,¨ . . .) = 2 mx˙ + V (x) + Q(x,˙ x,¨ . . .) . (2)
presenting quantum trajectory PDEs for arbitrary configura- Equations (1) and (2) are natural generalizations of the well-
tion spaces and system dimensionalities. The goal here is to known classical forms. The quantum correction, Q, is
present an alternative, standalone reformulation of quantum similar to the potential, in that it appears with opposite signs
mechanics, that neither relies on the TDSE nor makes any in L and E, but is actually related to the TISE kinetic energy
mention of any external constructs such as , and which, in operator.4 It has a universal “kinematic” form, i.e., no
addition, is likely to provide far-reaching benefits for
explicit x depen-dence.
numeri-cal calculations, e.g., of accurate quantum scattering
As in classical theory, the quantum trajectories, x(t), are
dynam-ics for chemically reactive molecular systems.
obtained via extremization of the action, S = L dt. Since L is
autonomous, the resultant x(t) solutions exhibit time-translation
a) Electronic mail: schiff@math.biu.ac.il. invariance and energy conservation for any choice of Q.
b) Electronic mail: Bill.Poirier@ttu.edu.
However, for general Q, the conserved energy for

0021-9606/2012/136(3)/031102/4/$30.00 136, 031102-1 © 2012 American Institute of Physics


031102-2 J. Schiff and B. Poirier J. Chem. Phys. 136, 031102 (2012)

Eq. (1) obtained via Noether’s theorem does not take the form momentum,” analogous to the well-known “particle energy,”
of Eq. (2). Requiring this equivalence imposes rather special E = H.3, 4 Yet remarkably, p has barely been considered8
conditions on Q, e.g., that Q must be invariant under time in the previous literature, which generally considers s = mx˙
rescaling. The simplest, well-behaved, nontrivial Q giving the as particle momentum. Note that p is conserved for all free
form of Eq. (2) is particle TIQM states, including those exhibiting interference,
...
... 2 2 whereas s is conserved only for plane wave states, i.e., the
Q(x,˙ x,¨ x) ¯ x 5 x¨ . (3) classical special case for which p = s.
3 4
= 4m x˙ −2 x˙ The above Hamiltonian approach is proving extremely
Here ¯ is, in principle, an arbitrary positive constant. How- useful in numerical calculations of quantum reactive scatter-
11

ever, with the usual identification of ¯ as Planck’s constant, ing phenomena. For any 1D TIQM application, exact quan-
Eq. (3) is equivalent to the quantum potential of Bohmian tum results are obtained simply by propagating a single x(t)
mechanics2–4 for the 1D Cartesian TISE.7 This is surprising, trajectory using the classical Hamilton’s equations of Eq. (6),
given that the expression Eq. (3), being universal and kine- until p(t) flattens asymptotically to the desired level of numer-
matic, is determined entirely by the trajectory, x(t). In partic- ical accuracy. The final p value then provides a direct mea-
ular, no reference to the wavefunction, , or the TISE itself, sure of the quantum reaction probability. Note that Eq. (6)
is used in this derivation. Our quantum trajectories are nev- is amenable to efficient, symplectic numerical integrators as
ertheless Bohmian trajectories, although our formulation and are used in classical simulations, and the conservation of E
interpretation are not at all that of Bohmian mechanics, be- can be monitored as an on-the-fly measure of computed ac-
cause no is involved. curacy. This approach is extremely robust, accurate, and effi-
Action extremization applied to Eqs. (1) and (3) yields cient, leading to 15 digits of accuracy, even in the extremely
the following fourth-order autonomous ordinary differential deep tunneling regime (where absorbing potentials render
equation (ODE), describing 1D TIQM quantum trajectories: conventional exact quantum scattering methods intractible).
.... ... For many-D TIQM applications, classical-like sampling over
∂ V (x) ¯2 x x¨3
mx¨ 8 x x¨ 10 0. (4) quantum trajectory initial conditions leads to an approximate

Two of the four constants of integration correspond to time-


translation invariance and energy, as in the classical case. The
other two constants determine which particular TIQM state
the trajectory is associated with. A one-to-one correspon-
dence thus exists between trajectory solutions [of Eq. (4)] and
(scattering) TIQM states.7
Any fourth-order ODE can be rewritten as a set of four
coupled, first-order ODE’s. Remarkably, Eq. (4) can be
rewritten as

+ ∂x + 4m x˙4 x˙5 + x˙6 = simulation scheme that has also proven to be remarkably ac-
curate (i.e., to two or three digits).11

x˙ s ; p˙ ∂ V (x) ; s˙ 4r s4 ; r˙ p−s 8r 2s3 ,


2 2
=m =− ∂x = m¯ = m − m¯ (5) III. THE 1D TIME-DEPENDENT CASE
which are Hamilton’s equations for a 2D system,
∂H ∂H ∂H ∂H For the case of 1D time-dependent quantum mechanics
(TDQM), any self-contained formulation must involve a
x˙ = ∂p ; p˙ = − ∂ x ; r˙ = ∂ s ; s˙ = − ∂ r , (6) PDE, rather than an ODE. It is no longer possible to exactly
for the Hamiltonian, repre-sent a quantum state as a single trajectory, x(t), but
5 − 6 rather as a one-parameter ensemble of trajectories, x(C, t),
+ p,∂ r,
H (x, x s) + 4m
s(2px˙ + x˙2r 2s4 = .
−4s) x˙V (x) (7) where the real-valued, space-like coordinate C labels
2
= 2m + − m¯ individual trajecto-ries. The equation of motion should be a
In the above equations, (x, p) are the “classical” dimension PDE involving C and t partial derivatives, preferably
phase space variables, and (r, s) correspond to an additional, derived from a field-theoretic action principle.
“quantum” dimension, essentially describing quantum inter- In Refs. 7, 9, and 10, C was chosen as the initial trajectory
ference. Note that Eq. (7) reduces to the classical value [x(C, 0) = x0 = C]. The resultant PDE is complicated,
Hamiltonian when r = 0 and s = p. exhibits explicit x0 dependence through the initial probabil-ity
In terms of the time derivatives of x(t),
... density, ρ0(x0) = ρ(x0, 0), and bears little resemblance to Eq.
s mx˙ ; r ¯2x¨ ; p mx˙ ¯2 x 2x¨2 . (4). In addition, Q is expressed in terms of C rather than t
= = 4m2x˙4 = +4m x˙4 − x˙5 derivatives of x. The PDE can be simplified by a better choice
(8) of the trajectory parameter, C, which in general can be taken to
Substitution of Eq. (8) into Eq. (7) then reveals H to be the be any monotonic function of x0 (regardless of the initial
conserved Noether energy of Eq. (2). For the free particle case wavefunction). A crucial idea of the current paper is that C
[∂ V/∂ x = 0], p is a second conserved quantity, in involution should be chosen so as to uniformize the probability density. In
with H (and also derivable from Noether’s theorem). The im- particular, since ρC(C) dC = ρ(x, t) dx, if we choose
portance of p is difficult to overstate; it represents the “particle
x0
C = ρ (x ) d x ,
0 0 0
(9)
−∞

then C takes values from 0 to 1 (for normalized


wavepackets), and ρC(C) = 1.
Working with Eq. (9) (or any uniformizing choice of C),
and writing x = ∂ x/∂ C, x˙ = ∂ x/∂ t etc., the PDE of Ref. 7
031102-3 Quantum mechanics without wavefunctions J. Chem. Phys. 136, 031102 (2012)

simplifies very substantially to + limiting case (in general, only the total ensemble energy is
+ ∂x + 4m
x4 − x5 x6 = conserved). However, in the momentum conservation law
mx¨ ∂ V (x) ¯2 x 8x x 10x
3
0. Eq. (14), it does not seem to be possible to use a density that
reduces to the particle momentum p in Eq. (8).
(10) Also of note is the balance equation, Eq. (13). For any
Equation (10) is the perturbed Newton equation for the 1D autonomous Euler-Lagrange PDE, the Lagrangian density L is
TDQM case; it has no explicit coordinate dependences. It also determined only up to the addition of a divergence (i.e., the sum
bears an extremely close resemblance to Eq. (4), obtained by of C- and t-derivatives). We have chosen forms of the ac-tion
replacing C derivatives with t derivatives in the last term on [Eq. (11)] and the conservation laws such that L appears as
the left-hand side (representing the quantum force). More for- (minus) the flux in Eq. (13). Through gauge transforma-tions, it
mally, Eq. (4) is obtained on looking for travelling wave so- is possible to eliminate the third-order derivative from the
lutions of Eq. (10), i.e., solutions of the form x(C, t) = x(t Lagrangian and energy densities, but not from the flux of Eq.
− λC), where λ is a constant. In the 1D TIQM context, t (13). The choice of L we have made has the advantage that the
thus serves as an effective uniformizing coordinate. trajectory action, S(C, t ) = 0t L(C, t )d t , expressed in units of
Equation (10) also admits t-independent solutions that ¯, can be identified with the change in phase of .
correspond to the bound (fluxless) 1D TIQM quantum states We now consider Gaussian wavepacket evolution un-
(Sec. II con-cerns only the scattering states). der the free particle (V = 0) and harmonic oscillator (V
As in the 1D TIQM case, Eq. (10) is a variational equa- = 12 mω2x2) potentials. The respective x(C, t) solutions are
tion, obtained by extremizing the action,
2 − − 4m − 4 0+ m + − +¯ m2a4

x3 2 x
(t − t0)2 ,
2
1 ¯ 2 2 x p0(t − t0) a erfinv(2C 1) 1
x 5x
dCdt mx˙2 V (x) ,(11)
(15)
cf. Eqs. (1) and (3). This action is invariant under
translations of both coordinates t and C. By Noether’s and
theorem, this gives rise to two conservation laws, which are p sin ω(t − t0)
x0 cos ω(t − t0) + 0 + a erfinv(2C − 1) mω
easily found to be, respectively, − ¯
m2a4ω2

×
∂t2
0 +

+ + 4m x 3 2x4
2
∂ 1 2 x 2
sin2 ω(t − t0)
cos2 ω(t
5x

mx˙ 2 ¯ t ) , (16)
V (x)
+ − 4 −x3
4m ∂ C x4 x5 + x = where x0, p0, t0, and a are real wavefunction parameters, and 0
¯2 ∂ 2x ≤ C ≤ 1. Note these solutions diverge as C → 0 or 1. In general,
x 2
x˙ 2 x x˙ x˙ 0,
x(C, t) must diverge at the C endpoints; modulo this
requirement, any solution of Eq. (10) (or its arbitrary-C gen-
(12) eralization) can be used to reconstruct a normalized solution
+ (x, t) of the 1D TDSE.
∂t + ∂C −2 + 4m x3 −2x4 = We have successfully numerically integrated Eq. (10)
∂ ∂ 1 ¯2 x 5x 2
for an Eckart potential and initial Gaussian wavepacket,
[mxx˙ ] mx˙2 V (x) 0.
using the Stormer-Verlet and other methods. Initial results
com-pare favorably with those obtained using standard -
(13)
based methods, but further improvements in efficiency and
The first corresponds to conservation of energy. In the free accuracy are planned. In any case, these calculations
particle case, there is also a momentum conservation law, represent a mile-stone achievement, as the first successful
aris-ing from x-translation symmetry, synthetic Bohmian quantum trajectory calculations ever
∂t + 4m ∂ C
x4 − x5 = achieved for a system with substantial reflection
∂ 2 ∂ x 2x 2
[mx˙] ¯
0. (14) interference—a much-sought goal eluding chemical
dynamics researchers for over a decade, and a major hurdle
preventing exact quantum wavepacket calculations for large
Interpreted as hydrodynamical balance equations of the gen-eral molecular systems with few reaction pathways.4, 12
form ∂ A/∂ t + ∂ B/∂ C = 0, the first square bracket in Eq. (12)
[Eq. (14)] represents the energy [momentum] den-sity, and the
second term the corresponding flux. This desig-nation is only IV. THE MANY-D TIME-DEPENDENT CASE
determined up to addition of a C-derivative to the density A and
The 1D analysis generalizes to many-D. The single
subtraction of the corresponding t-derivative from the flux B. vari-able x is replaced with the n-dimensional configuration
Consequently, the energy density need not conform to the space vector x, with C likewise replaced with C, so that x(C,
standard TDQM “field” form,3 but instead may be chosen to be t) rep-resents an n-parameter family of trajectories. One
the particle energy, T + V + Q, as in Eq. (12). This choice is option9 is to take C = x0, though we wish to consider more
appropriate for the Lagrangian T general choices for which C and x0 are related via any
− V − Q [cf. Eqs. (1) and (2)], and has the great advantage invertible coordinate transformation.
of being conserved along individual trajectories in the TIQM
031102-4 J. Schiff and B. Poirier J. Chem. Phys. 136, 031102 (2012)

In analogy with the 1D case, it can be shown that for an been made by Holland and co-workers.3, 9, 10 The
arbitrary choice of the parameterization C, invariance of Eq. (21) under volume-preserving
ρC(C) diffeomorphisms suggests a connection with gravity, though
the physical significance of C is not yet clear.
ρ(x, t ) = det J , (17)
Numerically, the prospect of stable, synthetic quantum
i i j
where J is the Jacobi matrix, Jj = ∂ x /∂ C . As in the 1D case, trajectory calculations for many-D molecular applications will
we mostly work with a uniformizing C for which ρC (C) be fully explored, as the benefits here could prove profound. 4,
= 1. The resulting perturbed Newton equation, i.e., the 7, 11
many-D generalization of Eq. (10), can be written in various Our formalism offers flexibility for restricting action
differ-ent forms, the most compact being extremization to trajectory ensembles of a desired form (e.g.,
− reduced dimensions), thereby providing useful varia-tional
+ ∂ xi 4m ∂ Cm ij ∂ Ck ∂ Cl =
∂ V (x) ¯2 ∂ ∂ 2Kjl approximations. Our exact TDQM equations are PDEs, not
m x¨i KkKm 0. (18) single-trajectory ODEs—the entire ensemble must be de-
termined at once. But they provide the great advantage of
Here, K = J−1 denotes the inverse Jacobi matrix. The Einstein
making no reference to any external fields, such as densities or
wavefunctions. Alternatively, the many-D Hamiltonian ODE
summation convention is used, albeit with some mismatched
indices as we are currently assuming the Euclidean metric on approach is approximate, but evidently quite accurate. 11
x space. Regarding interpretation, we draw no definitive conclu-
Equation (18) is the variational PDE for the action sions here. However, it is clearly of great significance that the
dnC dt2 m x˙ · x˙ − V (x) − Q , (19) form of Q can be expressed in terms of x and its C
1 derivatives—implying the key idea that the interaction of
nearby trajectories, rather than particles, is the source of all
where + empirically observed quantum phenomena (suggesting a kind
= − 4m j∂ Cl ∂ Ck 2 ∂ Cl ∂ Ck
of “many worlds” theory, albeit one very different from Ref. 5).
¯2 2 l
k ∂ Kj 1 ∂ Kjl ∂ Kjk As such, it is locality in configuration space, rather than in the
Q K . (20)
usual position space per se, that is relevant. In effect, we have a
hidden variable theory that is local in con-figuration space, but
Equation (19) is the many-D generalization of Eq. (11),
nonlocal in position space—though the latter is hardly
which preserves the L = T − V − Q and phase properties.
“spooky” in the present non-relativistic context [even classical
Like Eq. (11), Eq. (19) has associated laws of conservation
theory is nonlocal in this sense, depending on
of en-ergy and momentum. Invariance under C translation is
V (x)]. Many ramifications are anticipated for a wavefunction-
re-placed by invariance under the infinite-dimensional group
free interpretation of measurement, entanglement, etc. One
of volume preserving diffeomorphisms.
For a general (not necessarily uniformizing) choice of wonders whether Bohm would have abandoned pilot waves,
C, and allowing a non-Euclidean metric gij(x) on x-space had he known such a formulation was possible—or, for that
√ matter, whether the notion of quantum trajectories might have
[note in this case a factor of g should be inserted in the actually appealed to Einstein.
denomi-nator of the RHS of Eq. (17)], the action, in a
simpler gauge involving only second derivatives, becomes

ρC(C) dnC d t 1 m gij (x)


x˙i 2 j
∂ ρx˙
C(C) − V (x)
−1 k det J
¯2 det J i (J )l ∂ Ck
− gj l (x) 2
(J −1)i ×∂ C det J ∂, ρC(C)
j
8mρC(C)

(21)
ACKNOWLEDGMENTS
This work was supported by grants from the
Robert A. Welch Foundation (D-1523) and the
National Science Foundation (NSF) (CHE-
0741321). Travel support from the US-Israel
Binational Science Foundation (BSF-2008023) is
also acknowledged.
1
J. von Neumann, Mathematical Foundations of Quantum
Mechanics

cf. Eq. (3.5) in Ref. 10. Note that a many-D solution of the (Princeton University Press, Princeton, NJ, 1932).
2
D. Bohm, Phys. Rev. 85, 166 (1952).
TDSE gives rise to a solution of Eq. (18), but the converse 3
P. R. Holland, The Quantum Theory of Motion (Cambridge University
holds only if the initial x˙ field is a gradient; this property is Press, Cambridge, England, 1993).
then preserved by the evolution Eq. (18).10 4
R. E. Wyatt, Quantum Dynamics with Trajectories: Introduction to Quan-
tum Hydrodynamics (Springer, New York, 2005).
5
H. Everett III, Rev. Mod. Phys. 29, 454 (1957).
6
M. F. González, X. Giménez, J. González, and J. M. Bofill, J. Math. Chem.
V. CONCLUDING REMARKS 43, 350 (2008).
7
B. Poirier, Chem. Phys. 370, 4 (2010).
We have developed a self-contained, trajectory-based 8
A. Bouda, Int. J. Mod. Phys. A 18, 3347 (2003).
formulation of spin-free non-relativistic TDQM, achieving 9
P. Holland, Ann. Phys. 315, 505 (2005).
all goals as outlined in the Introduction. Further develop- 10P. Holland, Proc. R. Soc. London, Ser. A 461, 3659 (2005).
11
ments are underway. Theoretical progress will require a cor- G. Parlant, Y.-C. Ou, K. Park, and B. Poirier, “Classical-like trajectory sim-
ulations for accurate computation of quantum reactive scattering probabil-
rect treatment of spin, relativity, particle indistinguishabil- ities,” Comput. Theor. Chem. (in press).
ity, and second quantization—with a promising start having 12
D. Babyuk and R. E. Wyatt, J. Chem. Phys. 124, 214109 (2006).

Вам также может понравиться