A Regularized Newton Method for Computing Ground States of Bose-Einstein condensates

In this paper, we propose a regularized Newton method for computing ground states of Bose-Einstein condensates (BECs), which can be formulated as an energy minimization problem with a spherical constraint. The energy functional and constraint are discretized by either the finite difference, or sine or Fourier pseudospectral discretization schemes and thus the original infinite dimensional nonconvex minimization problem is approximated by a finite dimensional constrained nonconvex minimization problem. Then an initial solution is first constructed by using a feasible gradient type method, which is an explicit scheme and maintains the spherical constraint automatically. To accelerate the convergence of the gradient type method, we approximate the energy functional by its second-order Taylor expansion with a regularized term at each Newton iteration and adopt a cascadic multigrid technique for selecting initial data. It leads to a standard trust-region subproblem and we solve it again by the feasible gradient type method. The convergence of the regularized Newton method is established by adjusting the regularization parameter as the standard trust-region strategy. Extensive numerical experiments on challenging examples, including a BEC in three dimensions with an optical lattice potential and rotating BECs in two dimensions with rapid rotation and strongly repulsive interaction, show that our method is efficient, accurate and robust.Comment: 25 pages, 6 figure

Acceleration of the imaginary time method for spectrally computing the stationary states of Gross-Pitaevskii equations

International audienceThe aim of this paper is to propose a simple accelerated spectral gradient flow formulation for solving the Gross-Pitaevskii Equation (GPE) when computing the stationary states of Bose-Einstein Condensates. The new algorithm, based on the recent iPiano minimization algorithm [35], converges three to four times faster than the standard implicit gradient scheme. To support the method, we provide a complete numerical study for 1d-2d-3d GPEs, including rotation and dipolar terms

Multipliers Correction Methods for Optimization Problems over the Stiefel Manifold

We propose a class of multipliers correction methods to minimize a differentiable function over the Stiefel manifold. The proposed methods combine a function value reduction step with a proximal correction step. The former one searches along an arbitrary descent direction in the Euclidean space instead of a vector in the tangent space of the Stiefel manifold. Meanwhile, the latter one minimizes a first-order proximal approximation of the objective function in the range space of the current iterate to make Lagrangian multipliers associated with orthogonality constraints symmetric at any accumulation point. The global convergence has been established for the proposed methods. Preliminary numerical experiments demonstrate that the new methods significantly outperform other state-of-the-art first-order approaches in solving various kinds of testing problems.Comment: 21 pages, 9 figures, 1 tabl

Computation of Ground States of the Gross-Pitaevskii Functional via Riemannian Optimization

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 $L^2$ 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 $H^1$ 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 {\tt 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.Comment: 28 pages, 13 figure

Constrained high-index saddle dynamics for the solution landscape with equality constraints

We propose a constrained high-index saddle dynamics (CHiSD) to search index-$k$ saddle points of an energy functional subject to equality constraints. With Riemannian manifold tools, the CHiSD is derived in a minimax framework, and its linear stability at the index-$k$ saddle point is proved. To ensure the manifold properties, the CHiSD is numerically implemented using retractions and vector transport. Then we present a numerical approach by combining CHiSD with downward and upward search algorithms to construct the solution landscape with equality constraints. We apply the Thomson problem and the Bose--Einstein condensation as the numerical examples to demonstrate the efficiency of the proposed method