Computation of ground states of the Gross-Pitaevskii functional via Riemannian optimization
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Publication:4595778
DOI10.1137/17M1121974zbMATH Open1378.81174arXiv1703.07693OpenAlexW2609070549WikidataQ115246946 ScholiaQ115246946MaRDI QIDQ4595778FDOQ4595778
Authors: Ionut Danaila, Bartosz Protas 
Publication date: 6 December 2017
Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)
Abstract: In this paper we combine concepts from Riemannian Optimization and the theory of Sobolev gradients to derive a new conjugate gradient method for direct minimization of the Gross-Pitaevskii energy functional with rotation. The conservation of the number of particles constrains the minimizers to lie on a manifold corresponding to the unit norm. The idea developed here is to transform the original constrained optimization problem to an unconstrained problem on this (spherical) Riemannian manifold, so that fast minimization algorithms can be applied as alternatives to more standard constrained formulations. First, we obtain Sobolev gradients using an equivalent definition of an inner product which takes into account rotation. Then, the Riemannian gradient (RG) steepest descent method is derived based on projected gradients and retraction of an intermediate solution back to the constraint manifold. Finally, we use the concept of the Riemannian vector transport to propose a Riemannian conjugate gradient (RCG) method for this problem. It is derived at the continuous level based on the "optimize-then-discretize" paradigm instead of the usual "discretize-then-optimize" approach, as this ensures robustness of the method when adaptive mesh refinement is performed in computations. We evaluate various design choices inherent in the formulation of the method and conclude with recommendations concerning selection of the best options. Numerical tests demonstrate that the proposed RCG method outperforms the simple gradient descent (RG) method in terms of rate of convergence. While on simple problems a Newton-type method implemented in the { t Ipopt} library exhibits a faster convergence than the (RCG) approach, the two methods perform similarly on more complex problems requiring the use of mesh adaptation. At the same time the (RCG) approach has far fewer tunable parameters.
Full work available at URL: https://arxiv.org/abs/1703.07693
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Gross-Pitaevskii functionalRiemannian optimizationBose-Einstein condensateconjugate gradientsSobolev gradients
Nonlinear programming (90C30) Methods of quasi-Newton type (90C53) NLS equations (nonlinear Schrödinger equations) (35Q55) Discrete version of topics in analysis (39A12) Numerical solutions to equations with nonlinear operators (65J15) Many-body theory; quantum Hall effect (81V70) Phase transitions (general) in equilibrium statistical mechanics (82B26) Renormalization group methods in equilibrium statistical mechanics (82B28) Statistical mechanics of gases (82D05) Applications of functional analysis in numerical analysis (46N40)
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