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Numerical analysis of linear finite element methods for the Gross–Pitaevskii eigenvalue problem

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Abstract

In this paper, we analyze the standard and the mass-lumped linear finite element methods for the Gross–Pitaevskii eigenvalue problem. For the standard method, we give a new proof of the uniqueness of the discrete ground state up to sign for sufficiently small mesh sizes, which only requires the H1H^1-convergence of the discrete ground states. For both methods, we establish optimal convergence rates in the LpL^p- and W1,pW^{1,p}-norms for 1≤p<∞1 \le p < \infty. Under additional regularity assumptions on the potential, we further obtain an optimal convergence rate in the W1,∞W^{1,\infty}-norm and an almost optimal convergence rate, up to a logarithmic factor, in the L∞L^\infty-norm. Moreover, we prove that the discrete ground states superconverge to the Ritz projection of the exact ground state in the W1,pW^{1,p}-seminorm. The analysis is based on a perturbation argument. Numerical experiments confirm the theoretical results.

Introduction

In this paper, we consider the Gross–Pitaevskii eigenvalue problem

−Δu+Vu+β∣u∣2u=λuin Ω,u=0on ∂Ω,∥u∥L2(Ω)=1.(1)-\Delta u + V u + \beta|u|^2 u = \lambda u \quad\text{in } \Omega,\qquad u=0 \quad\text{on } \partial\Omega,\qquad\lVert u\rVert_{L^2(\Omega)}=1. \tag*{(1)}

where Ω⊂Rd\Omega\subset\mathbb{R}^d with d∈{1,2,3}d \in\{1,2,3\} is a bounded domain, VV is a trapping potential, and β∈R\beta\in\mathbb{R} is the interaction parameter. Problem (1) arises in quantum physics as a model for stationary states of Bose–Einstein condensates. Among these stationary states, the ground state is of particular importance. It is defined as a minimizer of the Gross–Pitaevskii energy

E(v):=∫Ω(12∣∇v∣2+12V∣v∣2+β4∣v∣4) dxE(v) := \int_{\Omega} \left(\frac{1}{2}|\nabla v|^2+\frac{1}{2}V|v|^2+\frac{\beta}{4}|v|^4\right)\,\mathrm{d}x

under the normalization constraint, i.e., as a solution of

min⁡v∈H01(Ω)E(v)subject to∥v∥L2(Ω)=1.(2)\min_{v\in H_0^1(\Omega)} E(v) \qquad\text{subject to} \qquad\lVert v\rVert_{L^2(\Omega)}=1. \tag*{(2)}

Every minimizer of (2) satisfies the Euler–Lagrange equation (1), where the eigenvalue λ\lambda is the associated Lagrange multiplier. Hence, the ground state is an eigenfunction of (1), and the corresponding eigenvalue is referred to as the ground state eigenvalue. Since the ground state is in general not available in closed form, its efficient and reliable numerical approximation is of central importance.

The numerical computation of the ground state involves two main aspects: the spatial discretization of the problem and the design of iterative solvers for the resulting nonlinear discrete problem. Regarding the latter, one may start from either the eigenvalue problem (1) or the constrained minimization problem (2). Starting from (1), the spatial discretization leads to a nonlinear algebraic eigenvalue problem. A widely used approach for such problems is the self-consistent field (SCF) iteration [9, 11, 25], which only requires the solution of a linear eigenvalue problem in each iteration. Starting from (1.2), a variety of optimization-based approaches are available, including Riemannian optimization methods [2, 3, 22], preconditioned nonlinear conjugate gradient methods [4], regularized Newton methods [44], JJ-methods [1, 39], and gradient flow methods [7, 17, 18, 21, 37, 33, 40, 45]. For a comprehensive overview of numerical methods for computing the ground state, we refer to the recent review [34].

In this paper, we focus on the first aspect, namely, the spatial discretization and its numerical analysis. Existing results in this direction include both a priori and a posteriori error estimates. General finite-dimensional approximations of the Gross–Pitaevskii eigenvalue problem were studied by Zhou in [46], while related nonlinear eigenvalue problems were studied in [15, 47]. These studies established optimal H1H^1-error estimates for the ground state approximations. These results were refined in [10], where sharp estimates for the ground state energy and eigenvalue were established, together with L2L^2- and H1H^1-error estimates for the ground state. Discretizations by the standard finite element method (FEM) were analyzed in [16, 38], while a mass-lumped linear FEM that preserves the positivity of the discrete ground state was proposed and analyzed in [30]. Generalized finite element approximations of the Gross–Pitaevskii problem were studied in [35, 36], and finite-dimensional approximations of the Kohn–Sham equation were analyzed in [13]. Besides these a priori results, a posteriori error estimates and adaptive FEMs were developed in [14, 16, 26], and adaptive FEMs for the Kohn–Sham equation were proposed in [12]. More recently, it was shown in [29] that Galerkin approximations of the ground state superconverge to the H1H^1-orthogonal projection of the exact ground state.

In this work, we analyze linear finite element discretizations of (1), including both the standard FEM and the mass-lumped FEM. For the standard FEM, the uniqueness of the discrete ground state up to sign for sufficiently small mesh sizes can be deduced from the analysis in [16, 38]. Here we present an alternative proof based on a perturbation argument for the linearized operator, which only requires the H1H^1-convergence of the discrete ground states. In [16, 19, 20, 31], a perturbation approach was used to transfer a posteriori error estimates and adaptive finite element techniques from the associated source problem to the eigenvalue problem. Following a similar strategy, we combine this perturbation argument with existing L2L^2- and H1H^1-error estimates to derive optimal error estimates in the LpL^p- and W1,pW^{1,p}-norms for both methods, as well as superconvergence of the discrete ground states to the Ritz projection of the exact ground state in the W1,pW^{1,p}-seminorm.

The remainder of this paper is organized as follows. § 2 collects some preliminaries, including properties of the Gross–Pitaevskii eigenvalue problem, the finite element discretization, and several technical results. In § 3, we prove the uniqueness of the discrete ground state of the standard FEM up to sign for sufficiently small mesh sizes and establish convergence rates in the LpL^p- and W1,pW^{1,p}-norms as well as superconvergence results. § 4 is devoted to the corresponding error analysis and superconvergence results for the mass-lumped FEM. Numerical experiments illustrating the theoretical results are presented in § 5, and concluding remarks are given in § 6.

Preliminaries

2. Preliminaries. We adopt the standard notation for Sobolev spaces Wk,p(Ω)W^{k,p}(\Omega), equipped with the norms ∥⋅∥Wk,p(Ω)\lVert\cdot\rVert_{W^{k,p}(\Omega)} and semi-norms ∣⋅∣Wk,p(Ω)\lvert\cdot\rvert_{W^{k,p}(\Omega)}. For k=0k=0, we write Lp(Ω):=W0,p(Ω)L^p(\Omega):=W^{0,p}(\Omega), and for p=2p=2, we write Hk(Ω):=Wk,2(Ω)H^k(\Omega):=W^{k,2}(\Omega). The inner product on L2(Ω)L^2(\Omega) is denoted by (⋅,⋅)L2(Ω)(\cdot,\cdot)_{L^2(\Omega)}. The space H01(Ω)H^1_0(\Omega) consists of functions in H1(Ω)H^1(\Omega) with zero trace on ∂Ω\partial\Omega. Throughout this paper, CC denotes a generic positive constant independent of the mesh size hh, whose value may vary from one occurrence to another.

The Gross–Pitaevskii eigenvalue problem

Throughout this paper, the computational domain is taken to be Ω=(a,b)d\Omega=(a,b)^d. We assume that V∈L∞(Ω)V\in L^\infty(\Omega), V≥0V\ge0 almost everywhere in Ω\Omega, and β≥0\beta\ge0. Denote by

M:={u∈H01(Ω):∥u∥L2(Ω)=1}.\mathcal{M}:=\{u\in H_0^1(\Omega):\|u\|_{L^2(\Omega)}=1\}.

Under the above assumptions, the following result holds; see [6, 10, 34].

Proposition 2.1. The Gross–Pitaevskii eigenvalue problem (1) admits infinitely many real eigenvalues {λk}k≥1\{\lambda_k\}_{k\ge1} with corresponding normalized eigenfunctions {uk}k≥1⊂M\{u_k\}_{k\ge1}\subset\mathcal{M}. These eigenvalues can be ordered so that

λ1<λ2≤⋯≤λk≤⋯ ,λk→∞as k→∞.\lambda_1<\lambda_2\le\cdots\le\lambda_k\le\cdots,\qquad\lambda_k\to\infty\quad\text{as }k\to\infty.

In particular, the smallest eigenvalue λ1\lambda_1 is simple, and the corresponding eigenfunction u1u_1 is the ground state, which is unique up to sign. Moreover, either u1>0u_1>0 or u1<0u_1<0 throughout Ω\Omega.

Let u∗u^* denote the L2L^2-normalized positive ground state of (1) and let λ∗:=λ1\lambda^*:=\lambda_1 be the associated ground state eigenvalue. We introduce the following linear eigenvalue problem: find μ∈R\mu\in\mathbb{R} and u≠0u\ne0 such that

−Δu+Vu+β∣u∗∣2u=μu.(3)-\Delta u+Vu+\beta|u^*|^2u=\mu u. \tag*{(3)}

It follows directly from (1) that (λ∗,u∗)(\lambda^*,u^*) is an eigenpair of (3). Moreover, the following result holds; see, e.g., [10, 33].

Proposition 2.2. The smallest eigenvalue μ1\mu_1 of (3) is simple and coincides with the ground state eigenvalue of (1), i.e., μ1=λ∗\mu_1=\lambda^*.

Note that the ground state u∗u^* satisfies

−Δu∗=(λ∗−V−β∣u∗∣2)u∗in Ω,u∗=0on ∂Ω,(4)-\Delta u^*=(\lambda^*-V-\beta|u^*|^2)u^*\quad\text{in }\Omega,\qquad u^*=0\quad\text{on }\partial\Omega, \tag*{(4)}

which can be viewed as a Poisson equation for u∗u^*. Since V∈L∞(Ω)V\in L^\infty(\Omega) and H01(Ω)↪L6(Ω)H_0^1(\Omega)\hookrightarrow L^6(\Omega) for d≤3d\le3, the right-hand side of (4) belongs to L2(Ω)L^2(\Omega). Hence, the H2H^2-regularity result for convex domains [28] yields u∗∈H2(Ω)u^*\in H^2(\Omega).

Finite element discretization

Let Th\mathcal{T}_h be a conforming, shape-regular, and quasi-uniform simplicial triangulation of Ω\Omega with mesh size h:=max⁡K∈Thdiam⁡(K)h:=\max_{K\in\mathcal{T}_h}\operatorname{diam}(K). We denote by Nh\mathcal{N}_h the set of all vertices of Th\mathcal{T}_h and, for each element K∈ThK\in\mathcal{T}_h, by NK\mathcal{N}_K the set of vertices of KK. Let

Vh:={vh∈C0(Ω‾):vh∣K∈P1(K) for all K∈Th}V_h:=\{v_h\in C^0(\overline{\Omega}):v_h|_K\in\mathbb{P}_1(K)\text{ for all }K\in\mathcal{T}_h\}

be the continuous piecewise linear Lagrange finite element space associated with Th\mathcal{T}_h, and define Vh0:=Vh∩H01(Ω)V_h^0:=V_h\cap H_0^1(\Omega).

For v∈C(Ω‾)v\in C(\overline{\Omega}), let Ihv∈VhI_hv\in V_h denote its nodal interpolant. Since H2(Ω)↪C(Ω‾)H^2(\Omega)\hookrightarrow C(\overline{\Omega}) for d≤3d\le3, IhvI_hv is well defined for all v∈H2(Ω)v\in H^2(\Omega), and the following estimate holds; see, e.g., [8].

Proposition 2.3. There exists a constant C>0C>0, independent of hh, such that for all v∈H2(Ω)v\in H^2(\Omega),

∥v−Ihv∥L2(Ω)+h∥v−Ihv∥H1(Ω)≤Ch2∥v∥H2(Ω).(5)\|v-I_hv\|_{L^2(\Omega)}+h\|v-I_hv\|_{H^1(\Omega)}\le Ch^2\|v\|_{H^2(\Omega)}. \tag*{(5)}

For u∈W01,1(Ω)u \in W^{1,1}_0(\Omega), let Rhu∈Vh0R_hu \in V^0_h denote its Ritz projection, defined by

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