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DTSTAMP:20211207T055344Z
LOCATION:220-221
DTSTART;TZID=America/Chicago:20211117T103000
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UID:submissions.supercomputing.org_SC21_sess159@linklings.com
SUMMARY:Materials Science
DESCRIPTION:Paper\n\nLMFF: Efficient and Scalable Layered Materials Force 
 Field on Heterogeneous Many-Core Processors\n\nGao, Duan, Guo, Wang, Song.
 ..\n\nLAMMPS is one of the most popular molecular dynamic (MD) packages an
 d is widely used in the field of physics, chemistry and materials simulati
 on. Layered Materials Force Field (LMFF) is our expansion of the LAMMPS po
 tential function based on the Tersoff and inter-layer potential (ILP) forc
 e fields i...\n\n---------------------\nEnabling Large-Scale Correlated El
 ectronic Structure Calculations: Scaling the RI-MP2 Method on Summit\n\nBa
 rca, Gálvez Vallejo, Poole, Alkan, Stocks...\n\nSecond-order Möller-Plesse
 t perturbation theory using the Resolution-of-the-Identity approximation (
 RI-MP2) is a state-of-the-art approach to accurately estimate many-body el
 ectronic correlation effects. This is critical for predicting the physicoc
 hemical properties of complex molecular systems; how...\n\n---------------
 ------\nAccelerating All-Electron Ab Initio Simulation of Raman Spectra fo
 r Biological Systems\n\nShang, Li, Zhang, Liu, Zhang...\n\nRaman spectrosc
 opy provides chemical and compositional information that can serve as a st
 ructural fingerprint for various materials. Therefore, simulations of Rama
 n spectra, including both quantum perturbation analyses and ground-state c
 alculations are of significant interest. \n\nHighly accurate full...\n\n\n
 Tag: Applications\n\nRegistration Category: Tech Program Reg Pass
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