Related papers: Mixed-precision ab initio tensor network state met…

As the demand for AI computation rapidly increases, more hardware is being developed to efficiently perform the low-precision matrix multiplications required by such workloads. However, these operations are generally not directly applicable…

We report cutting edge performance results for a hybrid CPU-multi GPU implementation of the spin adapted ab initio Density Matrix Renormalization Group (DMRG) method on current state-of-the-art NVIDIA DGX-H100 architectures. We evaluate the…

The rapid growth of artificial intelligence (AI) has made low-precision formats such as FP16, FP8, and, most recently, block-scaled FP4 the primary focus of modern GPUs, where Tensor Cores now deliver orders-of-magnitude higher throughput…

This paper addresses emulation algorithms for matrix multiplication. General Matrix-Matrix Multiplication (GEMM), a fundamental operation in the Basic Linear Algebra Subprograms (BLAS), is typically optimized for specific hardware…

In this paper, we propose a method for emulating double-precision general matrix--matrix multiplication (DGEMM), a fundamental and performance-critical kernel in many high-performance computing applications. Ozaki-I and Ozaki-II are…

The density matrix renormalization group (DMRG) is a numerical method that optimizes a variational state expressed by a tensor product. We show that the ground state is not fully optimized as far as we use the standard finite system…

We present the Copupled Cluster (CC) method and the Density matrix Renormalization Grooup (DMRG) method in a unified way, from the perspective of recent developments in tensor product approximation. We present an introduction into recently…

We theoretically derive and validate with large scale simulations a remarkably accurate power law scaling of errors for the restricted active space density matrix renormalization group (DMRG-RAS) method [arXiv:2111.06665] in electronic…

We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix…

We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various…

The Density Matrix Renormalization Group (DMRG) algorithm is a powerful tool for solving eigenvalue problems to model quantum systems. DMRG relies on tensor contractions and dense linear algebra to compute properties of condensed matter…

We extend the spin-adapted density matrix renormalization group (DMRG) algorithm of McCulloch and Gulacsi [Europhys. Lett.57, 852 (2002)] to quantum chemical Hamiltonians. This involves two key modifications to the non-spin-adapted DMRG…

The presence of many degenerate $d/f$ orbitals makes polynuclear transition metal compounds such as iron-sulfur clusters in nitrogenase challenging for state-of-the-art quantum chemistry methods. To address this challenge, we present the…

The density matrix renormalization group (DMRG) is a powerful numerical technique to solve strongly correlated quantum systems: it deals well with systems which are not dominated by a single configuration (unlike Coupled Cluster) and it…

This article compares the tensor method density matrix renormalization group (DMRG) with two neural network based methods -namely FermiNet and PauliNet) for determining the ground state wavefunction of the many-body electronic…

As GPU architectures rapidly evolve to meet the growing demands of exascale computing and machine learning, the performance implications of architectural innovations remain poorly understood across diverse workloads. NVIDIA Blackwell (B200)…

The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the fields of condensed matter, nuclear structure and molecular…

Density Matrix Renormalization Group (DMRG) or Matrix Product States (MPS) are widely acknowledged as highly effective and accurate methods for solving one-dimensional quantum many-body systems. However, the direct application of DMRG to…

Deep learning hardware achieves high throughput and low power consumption by reducing computing precision and specializing in matrix multiplication. For machine learning inference, fixed-point value computation is commonplace, where the…

Deep Neural Networks (DNNs) have achieved extraordinary performance in various application domains. To support diverse DNN models, efficient implementations of DNN inference on edge-computing platforms, e.g., ASICs, FPGAs, and embedded…