Related papers: Treecode-accelerated Green Iteration for Kohn-Sham…

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…

Direct minimization method on the complex Stiefel manifold in Kohn-Sham density functional theory is formulated to treat both finite and extended systems in a unified manner. This formulation is well-suited for scenarios where…

We improve on the Thomas-Fermi approximation for the single-particle density of fermions by introducing inhomogeneity corrections. Rather than invoking a gradient expansion, we relate the density to the unitary evolution operator for the…

We propose the reduced-shifted Conjugate-Gradient (RSCG) method, which is numerically efficient to calculate a matrix element of a Green's function defined as a resolvent of a Hamiltonian operator, by solving linear equations with a desired…

Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…

We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we…

The Tree-Particle-Mesh (TPM) N-body algorithm couples the tree algorithm for directly computing forces on particles in an hierarchical grouping scheme with the extremely efficient mesh based PM structured approach. The combined TPM…

We report on the GPU port of the Abinit high-performance simulation code for plane-wave DFT calculations. Large-scale electronic structure calculations require computing the electronic wave function by solving the Kohn-Sham equations…

Kohn-Sham density functional theory is one of the most widely used electronic structure theories. The recently developed adaptive local basis functions form an accurate and systematically improvable basis set for solving Kohn-Sham density…

We present preliminary results on the parallelization of a Tree-Code for evaluating gravitational forces in N-body astrophysical systems. Our HPF/CRAFT implementation on a CRAY T3E machine attained an encouraging speed-up behavior, reaching…

High-dimensional compositional covariates, often derived from count data, are subject to measurement error and are frequently analyzed after aggregation along a prespecified tree to improve interpretability in applications such as…

In this paper, we introduce a discontinuous Finite Element formulation on simplicial unstructured meshes for the study of free surface flows based on the fully nonlinear and weakly dispersive Green-Naghdi equations. Working with a new class…

The evaluation of elastodynamic Green's functions across numerous source-receiver locations, frequencies, and material properties, particularly in the context of parametric studies or boundary element computations, is computationally…

Image generation models have achieved widespread applications. As an instance, the TarFlow model combines the transformer architecture with Normalizing Flow models, achieving state-of-the-art results on multiple benchmarks. However, due to…

Machine learning on trees has been mostly focused on trees as input to algorithms. Much less research has investigated trees as output, which has many applications, such as molecule optimization for drug discovery, or hint generation for…

The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…

Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…

Developing a robust algorithm for automatic individual tree crown (ITC) detection from laser scanning datasets is important for tracking the responses of trees to anthropogenic change. Such approaches allow the size, growth and mortality of…

This paper presents a novel {\em Interpolated Factored Green Function} method (IFGF) for the accelerated evaluation of the integral operators in scattering theory and other areas. Like existing acceleration methods in these fields, the IFGF…

Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes…