Quantitative susceptibility mapping (QSM) uses the phase data in magnetic resonance signals to visualize a three-dimensional susceptibility distribution by solving the magnetic field to susceptibility inverse problem. Due to the presence of zeros of the integration kernel in the frequency domain, QSM is an ill-posed inverse problem. Although numerous regularization-based models have been proposed to overcome this problem, incompatibility in the field data, which leads to deterioration of the recovery, has not received enough attention. In this paper, we show that the data acquisition process of QSM inherently generates a harmonic incompatibility in the measured local field. Based on this discovery, we propose a novel regularization-based susceptibility reconstruction model with an additional sparsity-based regularization term on the harmonic incompatibility. Numerical experiments show that the proposed method achieves better performance than existing approaches.

Finding the stationary states of a free energy functional is an important problem in phase field crystal (PFC) models. Many efforts have been devoted to designing numerical schemes with energy dissipation and mass conservation properties. However, most existing approaches are time-consuming due to the requirement of small effective step sizes. In this paper, we discretize the energy functional and propose efficient numerical algorithms for solving the constrained nonconvex minimization problem. A class of gradient-based approaches, which are the so-called adaptive accelerated Bregman proximal gradient (AA-BPG) methods, is proposed, and the convergence property is established without the global Lipschitz constant requirements. A practical Newton method is also designed to further accelerate the local convergence with convergence guarantee. One key feature of our algorithms is that the energy dissipation and mass conservation properties hold during the iteration process. Moreover, we develop a hybrid acceleration framework to accelerate the AA-BPG methods and most of the existing approaches through coupling with the practical Newton method. Extensive numerical experiments, including two three-dimensional periodic crystals in the Landau--Brazovskii (LB) model and a two-dimensional quasicrystal in the Lifshitz--Petrich (LP) model, demonstrate that our approaches have adaptive step sizes which lead to a significant acceleration over many existing methods when computing complex structures.

In this paper, we compute the stationary states of the multicomponent phase-field crystal model by formulating it as a block constrained minimization problem. The original infinite-dimensional non-convex minimization problem is approximated by a finite-dimensional constrained non-convex minimization problem after an appropriate spatial discretization. To efficiently solve the above optimization problem, we propose a so-called adaptive block Bregman proximal gradient (AB-BPG) algorithm that fully exploits the problem's block structure. The proposed method updates each order parameter alternatively, and the update order of blocks can be chosen in a deterministic or random manner. Besides, we choose the step size by developing a practical linear search approach such that the generated sequence either keeps energy dissipation or has a controllable subsequence with energy dissipation. The convergence property of the proposed method is established without the requirement of global Lipschitz continuity of the derivative of the bulk energy part by using the Bregman divergence. The numerical results on computing stationary ordered structures in binary, ternary, and quinary component coupled-mode Swift-Hohenberg models have shown a significant acceleration over many existing methods.

In this paper, we apply high-order finite difference (FD) schemes for multispecies and multireaction detonations (MMD). In MMD, the density and pressure are positive and the mass fraction of the ith species in the chemical reaction, say zi, is between 0 and 1, with ∑z_i=1. Due to the lack of maximum-principle, most of the previous bound-preserving technique cannot be applied directly. To preserve those bounds, we will use the positivity-preserving technique to all the z′is and enforce ∑z_i=1 by constructing conservative schemes, thanks to conservative time integrations and consistent numerical fluxes in the system. Moreover, detonation is an extreme singular mode of flame propagation in premixed gas, and the model contains a significant stiff source. It is well known that for hyperbolic equations with stiff source, the transition points in the numerical approximations near the shocks may trigger spurious shock speed, leading to wrong shock position. Intuitively, the high-order weighted essentially non-oscillatory (WENO) scheme, which can suppress oscillations near the discontinuities, would be a good choice for spatial discretization. However, with the nonlinear weights, the numerical fluxes are no longer “consistent”, leading to nonconservative numerical schemes and the bound-preserving technique does not work. Numerical experiments demonstrate that, without further numerical techniques such as subcell resolutions, the conservative FD method with linear weights can yield better numerical approximations than the nonconservative WENO scheme.

In this paper, we study the classical Allen-Cahn equations and investigate the maximum-principle-preserving (MPP) techniques. The Allen-Cahn equation has been widely used in mathematical models for problems in materials science and fluid dynamics. It enjoys the energy stability and the maximum-principle. Moreover, it is well known that the Allen-Cahn equation may yield thin interface layer, and nonuniform meshes might be useful in the numerical solutions. Therefore, we apply the local discontinuous Galerkin (LDG) method due to its flexibility on h-p adaptivity and complex geometry. However, the MPP LDG methods require slope limiters, then the energy stability may not be easy to obtain. In this paper, we only discuss the MPP technique and use numerical experiments to demonstrate the energy decay property. Moreover, due to the stiff source given in the equation, we use the conservative modified exponential Runge-Kutta methods and thus can use relatively large time step sizes. Thanks to the conservative time integration, the bounds of the unknown function will not decay. Numerical experiments will be given to demonstrate the good performance of the MPP LDG scheme.