Quasi-Newton parallel geometry optimization methods
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.3455719
Reference33 articles.
1. Parallel Computing in Quantum Chemistry
2. Parallel Density Functional Theory Energies using the Fourier Transform Coulomb Method
3. Massively Multicore Parallelization of Kohn−Sham Theory
4. Parallelization of SCF calculations within Q-Chem
5. Linear scaling computation of the Fock matrix. VII. Parallel computation of the Coulomb matrix
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1. Machine learning with bond information for local structure optimizations in surface science;The Journal of Chemical Physics;2020-12-21
2. A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation;Computation;2017-09-26
3. Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method;Journal of Mathematical Chemistry;2011-04-29
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