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AIP conference proceedings

Quantum Mechanical Operators in Multiresolution Hilbert Spaces

Jānos Pipek, Theodore E. Simos, George Maroulis

Published Jan 1, 2007• 0 citations
Publisher

Abstract

Wavelet analysis, which is a shorthand notation for the concept of multiresolution analysis (MRA), becomes increasingly popular in high efficiency storage algorithms of complex spatial distributions. This approach is applied for describing wave functions of quantum systems. At any resolution level of MRA expansions a physical observable is represented by an infinite matrix which is “canonically” chosen as the projection of its operator in the Schrödinger picture onto the subspace of the given resolution. It is shown that this canonical choice is only a particular member of possible operator representations. Among these, there exits an optimal choice, usually different from the canonical one, which gives the best numerical values in eigenvalue problems. This construction works even in those cases, where the canonical definition is unusable. The commutation relation of physical operators is also studied in MRA subspaces. It is shown that the required commutation rules are satisfied in the fine resolution limit, whereas in coarse grained spaces a correction appears depending only on the representation of the momentum operator.

DOI
10.1063/1.2836134

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Wavelet analysis, which is a shorthand notation for the concept of multiresolution analysis (MRA), becomes increasingly popular in high efficiency storage algorithms of complex spatial distributions. This approach is applied for describing wave functions of quantum systems. At any resolution level of MRA expansions a physical observable is represented by an infinite matrix which is “canonically” chosen as the projection of its operator in the Schrödinger picture onto the subspace of the given resolution. It is shown that this canonical choice is only a particular member of possible operator representations. Among these, there exits an optimal choice, usually different from the canonical one, which gives the best numerical values in eigenvalue problems. This construction works even in those cases, where the canonical definition is unusable. The commutation relation of physical operators is also studied in MRA subspaces. It is shown that the required commutation rules are satisfied in the fine resolution limit, whereas in coarse grained spaces a correction appears depending only on the representation of the momentum operator.
We discuss a procedure to construct multiresolution analyses (MRA) of L2(R) starting from a given seed function h(s) which should satisfy some conditions. Our method, originally related to the quantum mechanical Hamiltonian of the fractional quantum Hall effect, is shown to be model independent. The role of a canonical map between certain canonically conjugate operators is discussed. This clarifies our previous procedure and makes much easier most of the original formulas, producing a convenient framework to produce examples of MRA.
Multiresolution (or wavelet) analysis offers a strictly local basis set for a systematic introduction of new details into Hilbert space operators. Using this tool we have previously developed an expansion method for density matrices. The set of density operators providing a given electron density plays an essential role in density functional theory, in the minimization of energy expectation values with the constraint that the electron density is fixed. In this contribution, using multiresolution analysis, we present an excellent quality density matrix expansion yielding a prescribed electron density, and compare it to other known methods. Due to the strictly local nature of the applied basis functions, our construction has the specific advantage that the resulting density matrix is correlated and N-representable in the infinite resolution limit. As a further consequence of this scheme we can conclude that the deviation of the exact kinetic energy functional from the Weizsäcker term is not a necessary consequence of the particle statistics.
High Resolution Image Download MS PowerPoint Slide The density matrix renormalization group (DMRG) is a powerful numerical technique to solve strongly correlated quantum systems: it deals well with systems which are not dominated by a single configuration (unlike Coupled Cluster) and it converges rapidly to the Full Configuration Interaction (FCI) limit (unlike truncated Configuration Interaction (CI) expansions). In this work, we develop an algorithm integrating DMRG within the multiwavelet-based multiresolution analysis (MRA). Unlike fixed basis sets, multiwavelets offer an adaptive and hierarchical representation of functions, approaching the complete basis set limit to a specified precision. As a result, this combined technique leverages the multireference capability of DMRG and the complete basis set limit of MRA and multiwavelets. More specifically, we adopt a pre-existing Lagrangian optimization algorithm for orbitals represented in the MRA domain and improve its computational efficiency by replacing the original CI calculations with DMRG. Additionally, we substitute the reduced density matrices computation with the direct extraction of energy gradients from the DMRG tensors. We apply our method to small systems such H 2, He, HeH 2, BeH 2 and N 2 . The results demonstrate that our approach reduces the final energy while keeping the number of orbitals low compared to FCI calculations on an atomic orbital basis set.
Relative to an irreducible representation of the canonical commutation relations, convolutions between quantum mechanical operators and between functions and operators are defined, for which the usual Weyl transform acts as a Fourier transform. Basic properties of these operations are developed in close analogy to harmonic analysis on R2n. Using the quantum version of Wiener’s approximation theorem, a natural one-to-one correspondence between the closed, phase-space translation invariant subspaces of classical and quantum observables is established.
We study the efficiency of quantum algorithms which aim at obtaining phase-space distribution functions of quantum systems. Wigner and Husimi functions are considered. Different quantum algorithms are envisioned to build these functions, and compared with the classical computation. Different procedures to extract more efficiently information from the final wave function of these algorithms are studied, including coarse-grained measurements, amplitude amplification, and measure of wavelet-transformed wave function. The algorithms are analyzed and numerically tested on a complex quantum system showing different behavior depending on parameters: namely, the kicked rotator. The results for the Wigner function show in particular that the use of the quantum wavelet transform gives a polynomial gain over classical computation. For the Husimi distribution, the gain is much larger than for the Wigner function and is larger with the help of amplitude amplification and wavelet transforms. We discuss the generalization of these results to the simulation of other quantum systems. We also apply the same set of techniques to the analysis of real images. The results show that the use of the quantum wavelet transform allows one to lower dramatically the number of measurements needed, but at the cost of a large loss of information.
Classical mechanics is usually valid at the macro scale. The changes in the position and the momentum of the object over time are described by the Hamiltonian equation of motion. The wave function in quantum mechanics, if unobserved, evolves in a smooth and continuous way according to the Schrodinger equation, which is related to the Hamiltonian equation of motion. This equation describes a linear superposition of different states at time. A quantum mechanical description of a physical system is related to a probabilistic representation; it is described by a vector in Hilbert space. This description extends the two- or three-dimensional Euclidean space into spaces that have any finite or infinite number of dimensions. The state of a compound system is projected to the subspace that corresponds to the observed state and the vector representing the state is renormalized to the unit length. An observable describes a subspace for some dimensions with a special case of one dimension.