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Some recent development of ab initio material simulations

Speaker: Prof. WANG Linwang
Materials Sciences Division, LBNL
Time: 2018-01-04 15:00
Place: ROOM 9004, Hefei National Laboratory Building


  I will present a few topics for a few recent methodology developments in our group for ab initio material simulations. These will include: the Wannier Koopmans Method (WKM) for density functional theory band gap calculations; the classical force field accelerated ab initio atomic relaxation; the ab initio Green-Kubo formula calculation of thermal conductivity; and carrier dynamics simulation based on non-adiabatic molecular dynamics.If time allowed, I will also talk about selfconsistent GW calculations.

  Senior Staff Scientist, Lawrence Berkeley National Laboratory, Berkeley, CA, U.S. Dr. Wang has 25 years of experience in large scale electronic structure calculations and methodology developments. He has worked in O(N) electronic structure calculations in early 1990s. He invented the folded spectrum method which pushed the limit of nonselfconsistent electronic structure calculations from 100 atoms to thousands of atoms. He developed a linear combination of bulk bands (LCBB) method for semiconductor heterostructrure electronic structure calculations, which allows the calculation of million atom devices. He developed generalized moments method which calculates the density of state and optical absorption spectra of a given system without explicit calculation of its eigenstates. He also developed a popular parallel total energy plane wave pseudopotential program (PEtot), which was later developed into the commercial code PWmat. He invented a charge patching method, which enables the ab initio accuracy thousand atom calculations for nanosystems. He has developed a linear scaling three dimensional fragment method (LS3DF), which can be used to selfconsistently calculate systems with tens of thousands of atoms. Recently, he developed a new algorithm for real-time time-dependent DFT calculations which accelerates the traditional algorithms by hundreds of times. He developed the Wannier Koopmans Method for DFT band gap calculations. He has also developed a transport calculation approach to calculate the scattering states based on plane wave nonlocal pseudopotentials. He has published 300 SCI papers, with a h-index of 67.

Organizer: Hefei National Laboratory for Physical Sciences at the Microscale

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