Related papers: Solvers for $\mathcal{O} (N)$ Electronic Structure…
In this paper, we study matrix scaling and balancing, which are fundamental problems in scientific computing, with a long line of work on them that dates back to the 1960s. We provide algorithms for both these problems that, ignoring…
We present a new implementation of the numerical integration of the classical, gravitational, N-body problem based on a high order Hermite's integration scheme with block time steps, with a direct evaluation of the particle-particle forces.…
We present a new scheme to compensate for the small-scales approximations resulting from Particle-Mesh (PM) schemes for cosmological N-body simulations. This kind of simulations are fast and low computational cost realizations of the large…
The success of modern parallel paradigms such as MapReduce, Hadoop, or Spark, has attracted a significant attention to the Massively Parallel Computation (MPC) model over the past few years, especially on graph problems. In this work, we…
Machine learning potentials have achieved great success in accelerating atomistic simulations. Many of them relying on atom-centered local descriptors are natural for parallelization. More recent message passing neural network (MPNN) models…
OCaml is an industrial-strength, multi-paradigm programming language, widely used in industry and academia. OCaml is also one of the few modern managed system programming languages to lack support for shared memory parallel programming.…
We propose an eigensolver and the corresponding package, GCGE, for solving large scale eigenvalue problems. This method is the combination of damping idea, subspace projection method and inverse power method with dynamic shifts. To reduce…
The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be…
OpenMP parallelization of multiple precision Taylor series method is proposed. A very good parallel performance scalability and parallel efficiency inside one computation node of a CPU-cluster is observed. We explain the details of the…
Drip-line nuclei have very different properties from those of the valley of stability, as they are weakly bound and resonant. Therefore, the models devised for stable nuclei can no longer be applied therein. Hence, a new theoretical tool,…
Linear scaling methods provide total energy, but no energy levels and canonical wavefuctions. From the density matrix computed through the density matrix purification methods, we propose an order-N (O(N)) method for calculating both the…
We propose an efficient algorithm for the evaluation of the potential and its gradient of gravitational/electrostatic $N$-body systems, which we call particle mesh multipole method (PMMM or PM$^3$). PMMM can be understood both as an…
In this paper, we present Gauss's law-preserving spectral methods and their efficient solution algorithms for curl-curl source and eigenvalue problems in two and three dimensions arising from Maxwell's equations. Arbitrary order…
We study the problem of solving linear program in the streaming model. Given a constraint matrix $A\in \mathbb{R}^{m\times n}$ and vectors $b\in \mathbb{R}^m, c\in \mathbb{R}^n$, we develop a space-efficient interior point method that…
The $GW$ approximation is a widely used method for computing electron addition and removal energies of molecules and solids. The computational effort of conventional $GW$ algorithms increases as $O(N^4)$ with the system size $N$, hindering…
Evaluation of pair potentials is critical in a number of areas of physics. The classicalN-body problem has its root in evaluating the Laplace potential, and has spawned tree-algorithms, the fast multipole method (FMM), as well as kernel…
Many real-life problems of practical importance -- spanning a wide range of applications from chip design to bioinformatics -- represent constraint satisfaction problems, where classical solvers have to rely on heuristic approximations due…
Highly coherent sensing matrices arise in discretization of continuum imaging problems such as radar and medical imaging when the grid spacing is below the Rayleigh threshold. Algorithms based on techniques of band exclusion (BE) and local…
Every numerical general relativistic investigation starts from the solution of the initial value equations at a given time. Astrophysically relevant initial values for different systems lead to distinct set of equations that obey specific…
Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…