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Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation.
It is demonstrated that Graphical Processing Units (GPUs) can be used very efficiently to calculate two-electron repulsion integrals over Gaussian basis functions, the first step in most quantum chemistry calculations. Expand
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics.
We demonstrate that a video gaming machine containing two consumer graphical cards can outpace a state-of-the-art quad-core processor workstation by a factor of more than 180× in Hartree-Fock energyExpand
GPU-accelerated molecular modeling coming of age.
The development of molecular modeling algorithms that leverage GPU computing, the advances already made and remaining issues to be resolved, and the continuing evolution of GPU technology that promises to become even more useful to molecular modeling are surveyed. Expand
Graphical Processing Units for Quantum Chemistry
The paper provides a brief overview of electronic structure theory and details the implementation of quantum chemistry methods on a graphical processing unit and assess the adequacy of single-precision accuracy for quantum chemistry applications. Expand
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation.
The use of graphical processing units (GPUs) are demonstrated to carry out complete self-consistent-field calculations for molecules with as many as 453 atoms (2131 basis functions) using coarse and fine-grained parallelism. Expand
Generating Efficient Quantum Chemistry Codes for Novel Architectures.
It is suggested that the meta-programming and empirical performance optimization approach may be important in future computational chemistry applications, especially in the face of quickly evolving computer architectures. Expand
Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units
The speedup of the CIS and TDDFT methods using GPU-based electron repulsion integrals and density functional quadrature integration allows full ab initio excited-state calculations on molecules of unprecedented size. Expand
Evaluation of two-electron repulsion integrals over Gaussian basis functions on SRC-6 reconfigurable computer
We demonstrate an implementation of the twoelectron repulsion integrals code for the direct selfconsistent field calculations on a reconfigurable computer. We analyze different strategies andExpand
Ab initio quantum chemistry for protein structures.
The quality of the ab initio optimized structures, as judged by conventional protein health metrics, increases with increasing basis set size, and there is little evidence for a significant improvement of predicted structures using density functional theory as compared to Hartree-Fock methods. Expand
Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics
Charge transfer at the Bovine pancreatic trypsin inhibitor (BPTI) protein–water interface was analyzed by means of ab initio Born–Oppenheimer molecular dynamics simulation of the entire proteinExpand