- Large|Scale Parallel Implementation of Hartree–Fock Exchange ...🔍
- Large|Scale Parallel Implementation of Hartree|Fock Exchange ...🔍
- Parallel scalability of Hartree–Fock calculations🔍
- Massively parallel linear|scaling Hartree–Fock exchange and hybrid ...🔍
- Massively parallel🔍
- The dynamic parallel distribution algorithm for hybrid density ...🔍
- Implementation of time|dependent Hartree Fock in real space🔍
- High performance Hartree|Fock exchange for large and condensed ...🔍
Large|Scale Parallel Implementation of Hartree–Fock Exchange ...
Large-Scale Parallel Implementation of Hartree–Fock Exchange ...
In the present article, the Hartree–Fock (HF) exchange energy was implemented with the real-space grid (RSG) approach to achieve high ...
Large-Scale Parallel Implementation of Hartree-Fock Exchange ...
Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform · Authors.
Large-Scale Parallel Implementation of Hartree-Fock Exchange ...
Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform · Hideaki Takahashi, S. Sakuraba ...
Parallel scalability of Hartree–Fock calculations
For a small problem (122 atoms) on large numbers of nodes, the execution time for density matrix calculation can exceed that for Fock matrix ...
Large-Scale Parallel Implementation of Hartree–Fock Exchange ...
Large-Scale Parallel Implementation of Hartree–Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform. HIDEAKI HIDEAKI TAKAHASHI ...
Massively parallel linear-scaling Hartree–Fock exchange and hybrid ...
We demonstrate the practicability of our approach by performing a set of fully converged production calculations with a hybrid functional on large imogolite ...
Massively parallel, linear-scaling Hartree-Fock exchange and hybrid ...
Our new implementation combines distributed memory parallelism (using the Message Passing Interface) with shared memory parallelism (OpenMP threads) to ...
Massively parallel linear-scaling Hartree–Fock exchange and hybrid ...
Our new implementation, which we describe in detail, combines distributed memory parallelism ... large imogolite nanotubes up to over 1400 atoms. We finish ...
The dynamic parallel distribution algorithm for hybrid density ...
This work presents a dynamic parallel distribution scheme for the Hartree–Fock exchange (HFX) calculations based on the real-space NAO2GTO framework.
Implementation of time-dependent Hartree Fock in real space - arXiv
Other advantages of real-space calculations include favorable scaling for large systems, effective parallelization over domains, and ...
High performance Hartree-Fock exchange for large and condensed ...
In order to perform large scale condensed and liquid phase simulations ... This massively parallel implementation provides an important tool for inves ...
Massively parallel linear-scaling Hartree-Fock exchange and hybrid ...
We extend our linear-scaling approach for the calculation of Hartree-Fock exchange energy using localized in situ optimized orbitals.
High Performance Hartree-Fock Exchange for Large and ...
upon a hybrid MPI/openMP framework enables the algorithm to scale up to ... and a massively parallel implementation. In the following sections, we will.
Large-Scale Parallel Implementation of Hartree-Fock Exchange ...
Article "Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform" Detailed ...
Parallel implementation of Hartree–Fock and density functional ...
Request PDF | Parallel implementation of Hartree–Fock and density functional theory analytical second derivatives | We present an efficient, parallel ...
Efficient, approximate and parallel Hartree–Fock and hybrid DFT ...
... Hartree–Fock exchange for large molecules. In combination with the RI ... Ahlrichs and co-workers provided an efficient large-scale implementation of ...
Scaling up Hartree–Fock calculations on Tianhe-2
Here, both Fock matrix construction and density matrix calculation (using purification rather than eigen- decomposition) scale better than in NWChem. An outline ...
An efficient MPI/OpenMP parallelization of the Hartree-Fock method ...
plement HF for accelerators. The result is a hybrid MPI/OpenMP implementation that is designed to scale well on a large number of Intel Xeon ...
Robust Periodic Hartree-Fock Exchange for Large-Scale ...
The presented Hartree-Fock implementation is massively parallel and scales up to ten thousands of cores. This makes it feasible to perform ...
Linear-scaling calculation of Hartree-Fock exchange energy with non
sons of computational efficiency – as our implementation of. Hartree-Fock exchange is not yet parallel-ready, calculations on the larger ...