Related papers: Accelerated impurity solver for DMFT and its diagr…
We derive the equations for calculating the high-frequency asymptotics of the local two-particle vertex function for a multi-orbital impurity model. These relate the asymptotics for a general local interaction to equal-time two-particle…
Nanoscale physics and dynamical mean field theory have both generated increased interest in complex quantum impurity problems and so have focused attention on the need for flexible quantum impurity solvers. Here we demonstrate that the…
We introduce a fusion of GPU accelerated primal heuristics for Mixed Integer Programming. Leveraging GPU acceleration enables exploration of larger search regions and faster iterations. A GPU-accelerated PDLP serves as an approximate LP…
Quantum computing (QC) has gained popularity due to its unique capabilities that are quite different from that of classical computers in terms of speed and methods of operations. This paper proposes hybrid models and methods that…
In the next decade, the demands for computing in large scientific experiments are expected to grow tremendously. During the same time period, CPU performance increases will be limited. At the CERN Large Hadron Collider (LHC), these two…
We propose an improved fast multi-orbital impurity solver for the dynamical mean field theory (DMFT) based on equations of motion (EOM) of Green's functions and decoupling scheme. In this scheme the inter-orbital Coulomb interactions are…
Despite decades of research, creating accurate, robust, and efficient lattice Boltzmann methods (LBM) on non-uniform grids with seamless GPU acceleration remains challenging. This work introduces a novel strategy to address this challenge…
We present a worm sampling method for calculating one- and two-particle Green's functions using continuous-time quantum Monte Carlo simulations in the hybridization expansion (CT-HYB). Instead of measuring Green's functions by removing…
This article presents an optimized algorithm and implementation for calculating resolution-of-the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple Graphics Processing Units (GPUs). The algorithm is especially…
Inverse Kinematics (IK) is a core problem in robotics, in which joint configurations are found to achieve a desired end-effector pose. Although analytical solvers are fast and efficient, they are limited to systems with low…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
We present a convex hull algorithm that is accelerated on commodity graphics hardware. We analyze and identify the hurdles of writing a recursive divide and conquer algorithm on the GPU and divise a framework for representing this class of…
Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…
We present an efficient open-source implementation of the multiparticle collision dynamics (MPCD) algorithm that scales to run on hundreds of graphics processing units (GPUs). We especially focus on optimizations for modern GPU…
A new molecular simulation toolkit composed of some lately developed force fields and specified models is presented to study the self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by utilizing the…
Implicit methods and GPU parallelization are two distinct yet powerful strategies for accelerating high-order CFD algorithms. However, few studies have successfully integrated both approaches within high-speed flow solvers. The core…
Diffusion Monte Carlo (DMC) simulations for fermions are becoming the standard to provide high quality reference data in systems that are too large to be investigated via quantum chemical approaches. DMC with the fixed-node approximation…
Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…
This paper introduces cuHALLaR, a GPU-accelerated implementation of the HALLaR method proposed in Monteiro et al. 2024 for solving large-scale semidefinite programming (SDP) problems. We demonstrate how our Julia-based implementation…
In recent year, quantum image processing got a lot of attention in the field of image processing due to opportunity to place huge image data in quantum Hilbert space. Hilbert space or Euclidean space has infinite dimension to locate and…