QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing accuracy. Advances in real space methods include techniques for accurate computation of band gaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods including GW and density functional based techniques. To provide an improved foundation for these calculations we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK

Spectral Ewald Acceleration of Stokesian Dynamics for polydisperse suspensions

In this work we develop the Spectral Ewald Accelerated Stokesian Dynamics (SEASD), a novel computational method for dynamic simulations of polydisperse colloidal suspensions with full hydrodynamic interactions. SEASD is based on the framework of Stokesian Dynamics (SD) with extension to compressible solvents, and uses the Spectral Ewald (SE) method [Lindbo & Tornberg, J. Comput. Phys. 229 (2010) 8994] for the wave-space mobility computation. To meet the performance requirement of dynamic simulations, we use Graphic Processing Units (GPU) to evaluate the suspension mobility, and achieve an order of magnitude speedup compared to a CPU implementation. For further speedup, we develop a novel far-field block-diagonal preconditioner to reduce the far-field evaluations in the iterative solver, and SEASD-nf, a polydisperse extension of the mean-field Brownian approximation of Banchio & Brady [J. Chem. Phys. 118 (2003) 10323]. We extensively discuss implementation and parameter selection strategies in SEASD, and demonstrate the spectral accuracy in the mobility evaluation and the overall $\mathcal{O}(N\log N)$ computation scaling. We present three computational examples to further validate SEASD and SEASD-nf in monodisperse and bidisperse suspensions: the short-time transport properties, the equilibrium osmotic pressure and viscoelastic moduli, and the steady shear Brownian rheology. Our validation results show that the agreement between SEASD and SEASD-nf is satisfactory over a wide range of parameters, and also provide significant insight into the dynamics of polydisperse colloidal suspensions.Comment: 39 pages, 21 figure

Numerical simulation of an extensible capsule using regularized Stokes kernels and overset finite differences

In this paper, we present a novel numerical scheme for simulating deformable and extensible capsules suspended in a Stokesian fluid. The main feature of our scheme is a partition-of-unity (POU) based representation of the surface that enables asymptotically faster computations compared to spherical-harmonics based representations. We use a boundary integral equation formulation to represent and discretize hydrodynamic interactions. The boundary integrals are weakly singular. We use the quadrature scheme based on the regularized Stokes kernels. We also use partition-of unity based finite differences that are required for the computational of interfacial forces. Given an N-point surface discretization, our numerical scheme has fourth-order accuracy and O(N) asymptotic complexity, which is an improvement over the O(N^2 log(N)) complexity of a spherical harmonics based spectral scheme that uses product-rule quadratures. We use GPU acceleration and demonstrate the ability of our code to simulate the complex shapes with high resolution. We study capsules that resist shear and tension and their dynamics in shear and Poiseuille flows. We demonstrate the convergence of the scheme and compare with the state of the art

An exact general remeshing scheme applied to physically conservative voxelization

We present an exact general remeshing scheme to compute analytic integrals of polynomial functions over the intersections between convex polyhedral cells of old and new meshes. In physics applications this allows one to ensure global mass, momentum, and energy conservation while applying higher-order polynomial interpolation. We elaborate on applications of our algorithm arising in the analysis of cosmological N-body data, computer graphics, and continuum mechanics problems. We focus on the particular case of remeshing tetrahedral cells onto a Cartesian grid such that the volume integral of the polynomial density function given on the input mesh is guaranteed to equal the corresponding integral over the output mesh. We refer to this as "physically conservative voxelization". At the core of our method is an algorithm for intersecting two convex polyhedra by successively clipping one against the faces of the other. This algorithm is an implementation of the ideas presented abstractly by Sugihara (1994), who suggests using the planar graph representations of convex polyhedra to ensure topological consistency of the output. This makes our implementation robust to geometric degeneracy in the input. We employ a simplicial decomposition to calculate moment integrals up to quadratic order over the resulting intersection domain. We also address practical issues arising in a software implementation, including numerical stability in geometric calculations, management of cancellation errors, and extension to two dimensions. In a comparison to recent work, we show substantial performance gains. We provide a C implementation intended to be a fast, accurate, and robust tool for geometric calculations on polyhedral mesh elements.Comment: Code implementation available at https://github.com/devonmpowell/r3

Efficient Fast Multipole Accelerated Boundary Elements via Recursive Computation of Multipole Expansions of Integrals

In boundary element methods (BEM) in $\mathbb{R}^3$, matrix elements and right hand sides are typically computed via analytical or numerical quadrature of the layer potential multiplied by some function over line, triangle and tetrahedral volume elements. When the problem size gets large, the resulting linear systems are often solved iteratively via Krylov subspace methods, with fast multipole methods (FMM) used to accelerate the matrix vector products needed. When FMM acceleration is used, most entries of the matrix never need be computed explicitly - {\em they are only needed in terms of their contribution to the multipole expansion coefficients.} We propose a new fast method for the analytical generation of the multipole expansion coefficients produced by the integral expressions for single and double layers on surface triangles; charge distributions over line segments and over tetrahedra in the volume; so that the overall method is well integrated into the FMM, with controlled error. The method is based on the $O(1)$ per moment cost recursive computation of the moments. The method is developed for boundary element methods involving the Laplace Green's function in ${\mathbb R}^3$. The derived recursions are first compared against classical quadrature algorithms, and then integrated into FMM accelerated boundary element and vortex element methods. Numerical tests are presented and discussed.Comment: 6 figures, preprin

An Efficient Framework For Fast Computer Aided Design of Microwave Circuits Based on the Higher-Order 3D Finite-Element Method

In this paper, an efficient computational framework for the full-wave design by optimization of complex microwave passive devices, such as antennas, filters, and multiplexers, is described. The framework consists of a computational engine, a 3D object modeler, and a graphical user interface. The computational engine, which is based on a finite element method with curvilinear higher-order tetrahedral elements, is coupled with built-in or external gradient-based optimization procedures. For speed, a model order reduction technique is used and the gradient computation is achieved by perturbation with geometry deformation, processed on the level of the individual mesh nodes. To maximize performance, the framework is targeted to multicore CPU architectures and its extended version can also use multiple GPUs. To illustrate the accuracy and high efficiency of the framework, we provide examples of simulations of a dielectric resonator antenna and full-wave design by optimization of two diplexers involving tens of unknowns, and show that the design can be completed within the duration of a few simulations using industry-standard FEM solvers. The accuracy of the design is confirmed by measurements