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1 Ergebnisse
1
Complex-Valued K‑Means Clustering of Interpolative Separabl..:
Shizhe Jiao
;
Jielan Li
;
Xinming Qin
...
doi:10.1021/acs.jpca.3c07172.s001. , 1753
Link:
https://doi.org/10.1021/acs.jpca.3c07172.s001
RT Journal T1
Complex-Valued K‑Means Clustering of Interpolative Separable Density Fitting Algorithm for Large-Scale Hybrid Functional Enabled Ab Initio Molecular Dynamics Simulations within Plane Waves
UL https://suche.suub.uni-bremen.de/peid=base-ftdeakinunifig:oai:figshare.com:article_25330494&Exemplar=1&LAN=DE A1 Shizhe Jiao A1 Jielan Li A1 Xinming Qin A1 Lingyun Wan A1 Wei Hu A1 Jinlong Yang YR 1753 K1 Biophysics K1 Biochemistry K1 Cancer K1 Space Science K1 Biological Sciences not elsewhere classified K1 Mathematical Sciences not elsewhere classified K1 Chemical Sciences not elsewhere classified K1 Physical Sciences not elsewhere classified K1 Information Systems not elsewhere classified K1 wave basis sets K1 smoother energy potential K1 smaller energy drift K1 simulations within plane K1 numerical results demonstrate K1 massively parallel implementation K1 longer time steps K1 liquid water molecules K1 interpolation sampling points K1 accurate power spectrum K1 ab initio </ K1 504 cpu cores K1 hybrid aimd simulations K1 744 atoms ) K1 means clustering works K1 hybrid aimd K1 means clustering K1 means algorithm K1 unclear whether K1 square modulus K1 molecular dynamics K1 modern supercomputers K1 key step K1 improved algorithm JF doi:10.1021/acs.jpca.3c07172.s001 LK http://dx.doi.org/https://doi.org/10.1021/acs.jpca.3c07172.s001 DO https://doi.org/10.1021/acs.jpca.3c07172.s001 SF ELIB - SuUB Bremen
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