Distributed Hierarchical SVD in the Hierarchical Tucker Format

We consider tensors in the Hierarchical Tucker format and suppose the tensor data to be distributed among several compute nodes. We assume the compute nodes to be in a one-to-one correspondence with the nodes of the Hierarchical Tucker format such that connected nodes can communicate with each other. An appropriate tree structure in the Hierarchical Tucker format then allows for the parallelization of basic arithmetic operations between tensors with a parallel runtime which grows like $\log(d)$, where $d$ is the tensor dimension. We introduce parallel algorithms for several tensor operations, some of which can be applied to solve linear equations $\mathcal{A}X=B$ directly in the Hierarchical Tucker format using iterative methods like conjugate gradients or multigrid. We present weak scaling studies, which provide evidence that the runtime of our algorithms indeed grows like $\log(d)$. Furthermore, we present numerical experiments in which we apply our algorithms to solve a parameter-dependent diffusion equation in the Hierarchical Tucker format by means of a multigrid algorithm

A Parallel Iterative Method for Computing Molecular Absorption Spectra

We describe a fast parallel iterative method for computing molecular absorption spectra within TDDFT linear response and using the LCAO method. We use a local basis of "dominant products" to parametrize the space of orbital products that occur in the LCAO approach. In this basis, the dynamical polarizability is computed iteratively within an appropriate Krylov subspace. The iterative procedure uses a a matrix-free GMRES method to determine the (interacting) density response. The resulting code is about one order of magnitude faster than our previous full-matrix method. This acceleration makes the speed of our TDDFT code comparable with codes based on Casida's equation. The implementation of our method uses hybrid MPI and OpenMP parallelization in which load balancing and memory access are optimized. To validate our approach and to establish benchmarks, we compute spectra of large molecules on various types of parallel machines. The methods developed here are fairly general and we believe they will find useful applications in molecular physics/chemistry, even for problems that are beyond TDDFT, such as organic semiconductors, particularly in photovoltaics.Comment: 20 pages, 17 figures, 3 table