Dimensional reductions for the computation of time-dependent quantum expectations

DOI10.1137/100788148MaRDI QIDQ3103555zbMATH OpenOpenAlexFDO

Authors Giacomo Mazzi, Benedict Leimkuhler

Publication date 7 December 2011

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1003.3395

zbMATH Keywords

Chebyshev expansiondensity matrixdimension reductionevaluation of the expectation valuesKrylov subspaceLiouville-von Neumann equationmatrix exponentialmixed quantum systemnuclear magnetic resonancenuclear spin systemnumerical examplesSchrödinger equation

Mathematics Subject Classification ID

NLS equations (nonlinear Schrödinger equations) (35Q55) Spectral, collocation and related methods for initial value and initial-boundary value problems involving PDEs (65M70) Applications to the sciences (65Z05) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Nuclear physics (81V35)

Abstract: We consider dimensional reduction techniques for the Liouville-von Neumann equation for the evaluation of the expectation values in a mixed quantum system. In applications such as nuclear spin dynamics the main goal for simulations is being able to simulate a system with as many spins as possible, for this reason it is very important to have an efficient method that scales well with respect to particle numbers. We describe several existing methods that have appeared in the literature, pointing out their limitations particularly in the setting of large systems. We introduce a method for direct computation of expectations via Chebyshev polynomials (DEC) based on evaluation of a trace formula combined with expansion in modified Chebyshev polynomials. This reduction is highly efficient and does not destroy any information. We demonstrate the practical application of the scheme for a nuclear spin system and compare with several alternatives, focusing on the performance of the various methods with increasing system dimension. Our method may be applied to autonomous quantum problems where the desired outcome of quantum simulation, rather than being a full description of the system dynamics, is only the expectation value of some given observable.

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Cited in

(3)

• An efficient algorithm based on splitting for the time integration of the Schrödinger equation
• On model reduction for quantum dynamics: symmetries and invariant subspaces
• Electronic density of states for incommensurate layers

Describes a project that uses

Uses Software

• Expokit
• ARPACK
• SPINEVOLUTION

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