- Massively parallel linear|scaling Hartree–Fock exchange and hybrid ...🔍
- Massively parallel linear|scaling Hartree|Fock exchange and hybrid ...🔍
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- Efficient Hybrid Density Functional Calculations for Large Periodic ...🔍
- Linear|Scaling Implementation of Multilevel Hartree–Fock Theory🔍
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- Massively Parallel and Linear|Scaling Algorithm for Second|Order ...🔍
- Parallel scalability of Hartree–Fock calculations🔍
Massively parallel linear|scaling Hartree–Fock exchange and hybrid ...
Massively parallel linear-scaling Hartree–Fock exchange and hybrid ...
In this paper, we present a massively parallel approach for the efficient calculation of Hartree–Fock exchange in linear-scaling time. The ...
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 ...
Massively parallel linear-scaling Hartree–Fock exchange and hybrid ...
Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy. Cite as: J. Chem ...
Massively parallel linear-scaling Hartree-Fock exchange and hybrid ...
Massively parallel linear-scaling Hartree-Fock exchange and hybrid exchange-correlation functionals with plane-wave basis set accuracy. Date. August 17, 2023.
Massively parallel linear-scaling Hartree–Fock exchange and hybrid ...
Please bear with us. Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy.
Massively parallel, linear-scaling Hartree-Fock exchange and hybrid ...
Request PDF | Massively parallel, linear-scaling Hartree-Fock exchange and hybrid exchange-correlation functionals with plane-wave basis set accuracy | We ...
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 [Dziedzic et al., ...
Efficient Hybrid Density Functional Calculations for Large Periodic ...
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems.
Linear-Scaling Implementation of Multilevel Hartree–Fock Theory
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree–Fock exchange.
massive-pub | Skylaris Research Group - University of Southampton
Massively parallel, linear-scaling Hartree-Fock exchange and hybrid exchange-correlation functionals with plane-wave basis set accuracy. J ...
Massively Parallel and Linear-Scaling Algorithm for Second-Order ...
at the current stage of development of the hybrid ... Challacombe, Linear scaling computation of the hartree–fock exchange matrix, J.
Parallel scalability of Hartree–Fock calculations
We note that at these problem sizes, the Fock and density matrices are treated as dense matrices, i.e., unlike in linear scaling methods, any.
Efficient, approximate and parallel Hartree–Fock and hybrid DFT ...
Our potentially linear scaling realization of this algorithm is called the 'chain-of-spheres exchange' (COSX). A combination of semi-numerical integration and ...
Linear-scaling calculation of Hartree-Fock exchange energy with ...
... (DFT) calculations with hybrid exchange-correlation functionals. ... massive parallelism. Our approach has been implemented in the ONETEP ...
Linear-scaling calculation of Hartree-Fock exchange energy with ...
Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy · J. Dziedzic,; J. C. ...
High Performance Hartree-Fock Exchange for Large and ...
calculations, the scaling is at least cubic for the hybrid functional. ... Recently, an efficient, massively parallel and linear scaling implementation ...
[PDF] The dynamic parallel distribution algorithm for hybrid density ...
A massively parallel implementation of large-scale linear-response time-dependent density functional theory (LR-TDDFT) to calculate the excitation energies ...
Sparse tensor based nuclear gradients for periodic Hartree-Fock ...
... massively parallel and GPU accelerated implementation. Bussy, Augustin ... In this work, low-scaling methods for Hartree-Fock exchange (HFX), SOS-MP2 ...
Preselective Screening for Linear-Scaling Exact Exchange-Gradient ...
... Scaling Massively Parallel Calculations ... This review gives a brief overview of selected linear-scaling approaches at the Hartree-Fock and d.
Screening methods for linear-scaling short-range hybrid calculations ...
... Scaling Massively Parallel Calculations. J. KussmannC. Ochsenfeld ... (DFT) with the ab initio Hartree–Fock exchange… Expand. 1,989 Citations. Add to ...