GPU Computing Gems Emerald Edition

Copyright © 2011 NVIDIA Corporation and Wen-mei W. Hwu. All rights reserved.

Introduction

1 GPU-Accelerated Computation and Interactive Display of Molecular Orbitals 5

2 Large-Scale Chemical Informatics on GPUs 19

3 Dynamical Quadrature Grids: Applications in Density Functional Calculations 35

4 Fast Molecular Electrostatics Algorithms on GPUs 43

5 Quantum Chemistry: Propagation of Electronic Structure on a GPU 59

6 An Efficient CUDA Implementation of the Tree-Based Barnes Hut n-Body Algorithm 75

7 Leveraging the Untapped Computation Power of GPUs: Fast Spectral Synthesis Using Texture Interpolation 93

8 Black Hole Simulations with CUDA 103

9 Treecode and Fast Multipole Method for N-Body Simulation with CUDA 113

10 Wavelet-Based Density Functional ...