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Quantum Fluid Dynamics within the Framework of Density Functional Theory

Published Apr 19, 2016• 1 citation

Abstract

Framework for QFD in 3-D Space .............................................................188 12.5 Quantum Fluid Dynamical Equations within a Density Functional Framework..................................................................................................191 12.6 Miscellaneous Aspects of the Quantum Fluid Dynamical Approach .........193 12.7 Concluding Remarks...................................................................................194 Acknowledgments..................................................................................................194 Bibliography ..........................................................................................................194 The concepts of quantum mechanics (QM) are so radically different from those of classical mechanics that soon after Schrödinger proposed the concept of quantum mechanical wavefunction, there were attempts to provide a classical interpretation of QM. In fact, the success of Madelung [1] in transforming the Schrödinger equation into a pair of hydrodynamical equations consisting of the continuity equation and an Euler type equation of hydrodynamics, giving birth to so-called quantum fluid dynamics (QFD) [2-5], in 1926, itself is testimony to the strong urge to have a classical interpretation of the strange world of QM. The concept was resurrected with full vigor more than 25 years later through the pioneering works of Bohm [6] and Takabayashi [7]. In the meantime, Wigner [8] introduced, in 1932, the concept

DOI: 10.1201/b10287-17

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Framework for QFD in 3-D Space .............................................................188 12.5 Quantum Fluid Dynamical Equations within a Density Functional Framework..................................................................................................191 12.6 Miscellaneous Aspects of the Quantum Fluid Dynamical Approach .........193 12.7 Concluding Remarks...................................................................................194 Acknowledgments..................................................................................................194 Bibliography ..........................................................................................................194 The concepts of quantum mechanics (QM) are so radically different from those of classical mechanics that soon after Schrödinger proposed the concept of quantum mechanical wavefunction, there were attempts to provide a classical interpretation of QM. In fact, the success of Madelung [1] in transforming the Schrödinger equation into a pair of hydrodynamical equations consisting of the continuity equation and an Euler type equation of hydrodynamics, giving birth to so-called quantum fluid dynamics (QFD) [2-5], in 1926, itself is testimony to the strong urge to have a classical interpretation of the strange world of QM. The concept was resurrected with full vigor more than 25 years later through the pioneering works of Bohm [6] and Takabayashi [7]. In the meantime, Wigner [8] introduced, in 1932, the concept

Systems .........................................................................................337 21.5 The Iterative Finite Difference Method ......................................................339 21.6 Concluding Remarks and Future Research.................................................342 Acknowledgments..................................................................................................343 Bibliography ..........................................................................................................343 The quantum hydrodynamic formulation of quantum mechanics is intuitively appealing [1-7]. The quantum potential (Q) and its associated force fq = −∇Q appear on an equal footing with the classical potential and force in the equations of motion. Thus, this approach provides a unified computational method for including both classical and quantum mechanical effects in a molecular dynamics (trajectory based) calculation. However, despite their deceptively simple form, the quantum hydrodynamic equations of motion are very challenging to solve numerically. The quantum potential is non-local (i.e., the trajectories are coupled) and it is a non-linear function of the density (i.e., it depends upon the solution itself). Thus, unlike a typical classical potential, the quantum potential is manifestly time dependent and evolves in “lock-step” fashion with the dynamics. Furthermore, the quantum potential can

Hydrodynamic reformulations of the Schrödinger equation suggest an interpretation of quantum mechanics in terms of a fluid flowing on configuration space. In the discrete hydrodynamic view, this fluid is not fundamental but emerges from many underlying microscopic fluid components whose collective behavior reproduces quantum phenomena. The most developed realization of this idea is the discrete many interacting worlds (MIW) framework, in which discrete particle-like worlds interact via inter-world forces and quantum probabilities are grounded in direct world counting. But there is also an older, continuous version of MIW. After reviewing the hydrodynamic and MIW formalisms, and emphasizing some of their interpretational advantages over the Everettian Many Worlds and Bohmian approaches, we argue that all discrete hydrodynamic models face a generic structural difficulty, which we call the problem of sparse ontology. Because wavefunctions typically branch under decoherence, the discrete components of the fluid are repeatedly partitioned into sub-ensembles, thereby thinning their density in configuration space and driving the dynamics away from the quantum regime once the components become sufficiently sparse. We conclude that successful hydrodynamic completions of quantum mechanics plausibly require an essentially continuous ontology.

The authors explore certain interconnections between density-functional theory and quantum fluid dynamics of many-electron systems, in the relativistic domain following the hydrodynamical approach adopted by Takabayashi for the one-particle Dirac equation. In order to build a 'classical' hydrodynamical interpretation, the spinor formulation is transformed into a tensor formulation by defining a number of density functions (local observables). These lead to six 'classical' fluid dynamic equations, together with two subsidiary conditions, for a complete specification of the system. The various density functions and the hydrodynamical equations are physically interpreted. The relativistic hydrodynamics discussed here correspond to a 'spinning' fluid. The net many-electron fluid consists of components each of which is characterised by fluid dynamic quantities corresponding to each spinor. The net hydrodynamical quantities are obtained by summing over the occupied spinors. Thus, the earlier nonrelativistic 'classical' picture of the many-electron fluid as a collection of individual fluid components is also valid in the relativistic domain.