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UID:38@cds.iisc.ac.in
DTSTART;TZID=Asia/Kolkata:20240213T113000
DTEND;TZID=Asia/Kolkata:20240213T123000
DTSTAMP:20240209T160253Z
URL:https://cds.iisc.ac.in/events/seminar-cds-102-13th-february-large-scal
 e-real-space-finite-difference-based-electronic-structure-calculations/
SUMMARY:{Seminar} @ CDS: #102 :13th February: "Large-scale real-space finit
 e-difference based electronic structure calculations"
DESCRIPTION:Department of Computational and Data Sciences\n\nDepartment Sem
 inar\n\n\n\nSpeaker : Dr. Abhiraj Sharma\, Postdoctoral Researcher\, LBNL\
 , California\, U.S.A.\n\nTitle : "Large-scale real-space finite-difference
  based electronic structure calculations"\n\nDate &amp\; Time : February 1
 3\, 2024\, 11:30 AM\n\nVenue : # 102\, CDS Seminar Hall\n\n\n\nABSTRACT\n\
 nElectronic structure methods are widely employed for understanding the qu
 antum mechanics driven behavior of material systems including but not limi
 ted to flexo electricity\, spintronics\, piezoelectricity\, and thermal co
 nductivity. Among these methods\, Kohn-Sham density functional theory (DFT
 ) has emerged as the cornerstone of material's research owing to its high 
 accuracy-to-cost ratio in comparison to other such ab initio methods. Desp
 ite significant advancements\, Kohn-Sham calculations are still very expen
 sive which limits the length and time scales accessible to first-principle
 s investigation.\n\nIn this talk\, I will present on the recent developmen
 ts in real-space finite-difference DFT resulting in a significant reductio
 n in the computational cost and wall times associated with Kohn-Sham calcu
 lations\, opening avenues for studying material systems considered intract
 able before. In particular\, we have achieved more than an order of magnit
 ude speedup in comparison to state-of-the-art DFT implementations by utili
 zing the computational locality in finite-difference method\, concepts of 
 symmetry\, and high performance hybrid computing architectures. I will als
 o discuss our recent efforts on accelerating the quantum molecular dynamic
 s (QMD) simulations by incorporating a kernel method based machine-learned
  force field (MLFF) scheme trained in an online manner\, resulting in more
  than two orders of magnitude speedups. Finally\, I will discuss the compu
 tational bottlenecks associated with calculating higher order properties o
 f material systems including superconductivity and thermal conductivity an
 d our ongoing work on developing a large-scale real-space formulation of d
 ensity functional perturbation theory (DFPT) to overcome it\, opening aven
 ues for a plethora of new applications with technological implications.\n\
 nBIOGRAPHY\n\nAbhiraj Sharma received his B.Tech degree in Civil Engineeri
 ng from IIT Roorkee in 2016. Afterwards\, he completed his M.S. and PhD fr
 om Georgia Institute of Technology in 2022. Currently\, he is working as a
  Postdoctoral Researcher in the Physical and Life Sciences division at Law
 rence Livermore National Lab. His research is in the broad area of materia
 l physics and mechanics with the focus on the development of mathematical 
 and computational tools to enable the first-principles study of mechanics 
 in material which can potentially lead to the discovery of materials with 
 fascinating properties.\n\nHost Faculty: Dr. Phani Motamarri\n\n\n\nALL AR
 E WELCOME
CATEGORIES:Events,Talks
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