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arXiv:2107.05092 · SciPost Physics

Manifold curvature and Ehrenfest forces with a moving basis

Jessica F. K. Halliday, Emilio Artacho

Published Jan 13, 2022• 3 citations
arXivHTMLPDF

Abstract

Known force terms arising in the Ehrenfest dynamics of quantum electrons and classical nuclei, due to a moving basis set for the former, can be understood in terms of the curvature of the manifold hosting the quantum states of the electronic subsystem. Namely, the velocity-dependent terms appearing in the Ehrenfest forces on the nuclei acquire a geometrical meaning in terms of the intrinsic curvature of the manifold, while Pulay terms relate to its extrinsic curvature.

DOI
10.21468/scipostphys.12.1.020

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Known force terms arising in the Ehrenfest dynamics of quantum electrons and classical nuclei, due to a moving basis set for the former, can be understood in terms of the curvature of the manifold hosting the quantum states of the electronic subsystem. Namely, the velocity-dependent terms appearing in the Ehrenfest forces on the nuclei acquire a geometrical meaning in terms of the intrinsic curvature of the manifold, while Pulay terms relate to its extrinsic curvature.
Quantum dynamics (e.g., the Schrödinger equation) and classical dynamics (e.g., Hamilton equations) can both be formulated in equal geometric terms: a Poisson bracket defined on a manifold. The difference between both worlds is due to the presence of extra structure in the quantum case, that leads to the appearance of the probabilistic nature of the measurements and the indetermination and superposition principles. In this paper we first show that the quantum-classical dynamics prescribed by the Ehrenfest equations can also be formulated within this general framework, what has been used in the literature to construct propagation schemes for Ehrenfest dynamics. Then, the existence of a well defined Poisson bracket allows to arrive to a Liouville equation for a statistical ensemble of Ehrenfest systems. The study of a generic toy model shows that the evolution produced by Ehrenfest dynamics is ergodic and therefore the only constants of motion are functions of the Hamiltonian. The emergence of the canonical ensemble characterized by the Boltzmann's distribution follows after an appropriate application of the principle of equal a priori probabilities to this case. This work provides the basis for extending stochastic methods to Ehrenfest dynamics.
While the complex formalism of quantum mechanics has been extraordinarily successful, the fundamental geometric origin of its core elements—the imaginary unit, operator non-commutativity, quantum phase, and the intrinsic geometry with quantum spin—has remained unresolved for more than a century. Here we resolve these foundational questions by deriving an exact and physically equivalent formulation of the Schrödinger equation as a Real Geometric Flow—a moving-frame evolution on a 2𝑁-dimensional real state space. In this restored framework, the global imaginary unit 𝑖 fully decomposes into a set of local skew-symmetric generators that drive planar rotations in real space, revealing that the traditional complex formalism is a compressed representation of an intrinsic rotational geometry.Within the real geometric flow, energy eigenvalues appear as the Curvatures of the state trajectory, energy gaps correspond to Torsions that couple internal planes—naturally generating the geometry of quantum spin—and quantum phase emerges naturally as the Holonomy of the real moving frame. This formulation preserves the full empirical content of quantum mechanics while exposing the geometric mechanisms hidden beneath its notation, providing the first coherent explanation of curvature, torsion, non-commutativity, spin behavior, and quantum phase within a single framework.By demonstrating that the algebraic postulates of quantum mechanics arise from a deeper geometric order—one that stands alongside curvature-based theories such as General Relativity—this work establishes a unified differential-geometric foundation for quantum dynamics.It opens new directions for quantum control, quantum information, and fundamental physics.
The unification of quantum mechanics and geometric frameworks has historically relied on the formulation of state spaces as Riemannian or Kähler manifolds, wherein geometric properties such as the Fubini-Study metric and Berry curvature govern quantum evolution and fidelity. However, the physical consequences of these geometric structures have traditionally remained confined to abstract informational and phase-related phenomena, rarely translating into direct mechanical or dynamical forces within physical systems. This paper introduces the comprehensive theoretical framework of Quantum-State Curvature Pressure, designated as QSCP, which posits that the intrinsic curvature of quantum state spaces can act as a source of physical pressure. By defining a quantum-state metric tensor denoted as g_ij and introducing a scalar curvature of the quantum state space denoted as R_Q, we establish a thermodynamic and mechanical analogy where variations in state volume, denoted as V_state, induce a scalar pressure field. Specifically, the quantum-state curvature pressure is formulated as P_Q = -kappa * (partial R_Q / partial V_state). Consequently, alterations in quantum state paths and manifold deformations give rise to an emergent effective force defined as F_Q = -grad P_Q. This framework successfully bridges the chasm between abstract quantum geometry and tangible mechanical dynamics, offering profound implications for quantum control, quantum thermodynamics, and the fundamental interpretation of quantum-induced forces without relying on conventional environmental decoherence or external classical potentials.
Quantum mechanics nominally works in a space of infinite dimensions. In practice, however, the computer-based solution of quantum-mechanical problems relies on a restriction of that space to a high but finite number of dimensions. This is important since computational quantum-mechanical simulations have a huge presence in today's physical science. In many instances, the finite-dimensional space needs to evolve during a simulation. In this work, the authors extend the formalism used for finite spaces to that of evolving spaces. Here, well-known equations acquire a new meaning in the language of the curved spaces familiar to general relativity. The authors provide a novel geometric approach to calculating tensorially well-defined derivatives of quantum-mechanical state and operator representations with respect to arbitrary external parameters. Contributions due to basis function evolution play the role of the Christoffel symbol terms of Riemannian geometry. The curvature of the resulting geometry is equivalent to Berry's curvature, but generalized for possibly nonorthogonal, smoothly varying basis functions. This work provides insights into dynamical quantum simulations that enable the development of improved simulation algorithms. It also opens up new scientific horizons, as is ever the case when establishing formal links between different subfields of physics.
The recently developed exact factorization approach condenses all electronic effects on the nuclear subsystem into scalar and vector potentials that appear in an effective time dependent Schrödinger equation. Starting from this equation, we derive subsystem Ehrenfest identities characterizing the energy, momentum, and angular momentum transfer between electrons and nuclei. An effective electromagnetic force operator induced by the electromagnetic field corresponding to the effective scalar and vector potentials appears in all three identities. The effective magnetic field has two components that can be identified with the Berry curvature calculated with (a) different Cartesian coordinates of the same nucleus and (b) arbitrary Cartesian coordinates of two different nuclei. (a) has a classical interpretation as the induced magnetic field felt by the nucleus, while (b) has no classical analog. Subsystem Ehrenfest identities are ideally suited for quantifying energy transfer in electron-phonon systems. With two explicit examples we demonstrate the usefulness of the new identities.