We describe the mathematical underpinnings of the biorthogonal von Neumann method for quantum mechanical simulations (PvB). In particular, we present a detailed discussion of the important issue of nonorthogonal projection onto subspaces of biorthogonal bases, and how this differs from orthogonal projection. We present various representations of the Schrödinger equation in the reduced basis and discuss their relative merits. We conclude with illustrative examples and a discussion of the outlook and challenges ahead for the PvB representation.
We describe the mathematical underpinnings of the biorthogonal von Neumann method for quantum mechanical simulations (PvB). In particular, we present a detailed discussion of the important issue of nonorthogonal projection onto subspaces of biorthogonal bases, and how this differs from orthogonal projection. We present various representations of the Schrödinger equation in the reduced basis and discuss their relative merits. We conclude with illustrative examples and a discussion of the outlook and challenges ahead for the PvB representation.
The von Neumann lattice refers to a discrete basis of Gaussians located on a lattice in phase space. It provides an attractive approach for solving quantum mechanical problems, allowing the pruning of tensor-product basis sets using phase space considerations. In a series of recent articles Shimshovitz et al. [Phys. Rev. Lett. 109 7 (2012)], Takemoto et al. [Journal of Chemical Physics 137 1 (2012)] Machnes et al. [Journal of Chemical Physics, accepted (2016)]), we have introduced two key new elements into the method: a formalism for converging the basis and for efficient pruning by use of the biorthogonal basis. In this paper we review the key components of the theory and then present new, efficient and parallelizable iterative algorithms for solving the time-independent and time-dependent Schrödinger equations. The algorithms dynamically determine the active reduced basis iteratively without resorting to classical analogs. These algorithmic developments, combined with the previous formal developments, allow quantum dynamics to be performed directly and economically in phase space. We provide two illustrative examples: double-well tunneling and double ionization of helium.
The biorthogonal formalism extends conventional quantum mechanics to the non-Hermitian realm. It has, however, been pointed out that the biorthogonal inner product changes with the scaling of the eigenvectors, an ambiguity whose physical significance is still being debated. Here, we revisit this issue and argue when this choice of normalization is of physical importance. We illustrate in which settings quantities such as expectation values and transition probabilities depend on the scaling of eigenvectors, and in which settings the biorthogonal formalism remains unambiguous. To resolve the apparent scaling ambiguity, we introduce an inner product independent of the gauge choice of basis and show that its corresponding mathematical structure is consistent with quantum mechanics. Using this formalism, we identify a deeper problem relating to the physicality of Hilbert space representations, which we illustrate using the position basis. Apart from increasing the understanding of the mathematical foundations upon which many physical results rely, our findings also pave the way towards consistent comparisons between systems described by non-Hermitian Hamiltonians.
A number of recent studies have proposed that linear representations are appropriate for solving nonlinear dynamical systems with quantum computers, which fundamentally act linearly on a wave function in a Hilbert space. Linear representations, such as the Koopman representation and Koopman von Neumann mechanics, have regained attention from the dynamical-systems research community. Here, we aim to present a unified theoretical framework, currently missing in the literature, with which one can compare and relate existing methods, their conceptual basis, and their representations. We also aim to show that, despite the fact that quantum simulation of nonlinear classical systems may be possible with such linear representations, a necessary projection into a feasible finite-dimensional space will in practice eventually induce numerical artifacts which can be hard to eliminate or even control. As a result, a practical, reliable and accurate way to use quantum computation for solving general nonlinear dynamical systems is still an open problem.
An alternative to the Lüders generalization of the von Neumann projection is formulated allowing a generalization to measurements represented by positive operator-valued measures. This generalization is based on the notions of non-orthogonal projections and bi-orthonormal systems in Hilbert-Schmidt space, and is closely related to phase-space representations of quantum mechanics. A number of applications will be discussed. It is demonstrated that the alternative projection has a natural interpretation as a representation of the information on the initial state, to be obtained by the measurement.
As a paradigm for describing open-quantum-system dynamics, the non-Hermitian Schrödinger equation generally modifies state norms, complicating coherent control over the system's Hilbert space. With a general instantaneous frame spanned by biorthogonal ancillary bases, we develop a biorthogonal quantum-control theory for discrete-variable systems governed by time-dependent non-Hermitian Hamiltonian. In particular, we derive a necessary and sufficient condition for extracting the transitionless pathways that transport parallel in ket and bra states. When this condition is satisfied by a set of projectors constructed with biorthogonal basis states, the non-Hermitian Hamiltonian becomes diagonal in the relevant biorthogonal subspace, enabling arbitrary initial state to evolve as a superposition of controlled transitionless passages. We further identify the parametric constraints under which the transformation linking the initial and final states becomes unitary. As a result, the final system state is automatically normalized even though the transitional dynamics is nonunitary. Our theory is justified by the bidirectional population transfer and a holomonic quantum gate implemented by a non-Hermitian three-level system in Λ type. For the population transfer, controlled gain and loss reduce the required coherent pulse area, enabling shorter transfer times than the Hermitian benchmark with the same average Rabi frequency. Our work integrates the universal quantum control (UQC) into the biorthogonal representation, displaying full-rank passage engineering with coherent operations in non-Hermitian systems.
The Hermiticity condition in quantum mechanics required for the characterization of (a) physical observables and (b) generators of unitary motions can be relaxed into a wider class of operators whose eigenvalues are real and whose eigenstates are complete. In this case, the orthogonality of eigenstates is replaced by the notion of biorthogonality that defines the relation between the Hilbert space of states and its dual space. The resulting quantum theory, which might appropriately be called 'biorthogonal quantum mechanics', is developed here in some detail in the case for which the Hilbert-space dimensionality is finite. Specifically, characterizations of probability assignment rules, observable properties, pure and mixed states, spin particles, measurements, combined systems and entanglements, perturbations, and dynamical aspects of the theory are developed. The paper concludes with a brief discussion on infinite-dimensional systems.