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Talk

Introduction to Kohn-Sham Density Functional Theory and a Linear Scaling Implementation Using Spectral Gauss Quadratures

  • Xin Cindy Wang (California Institute of Technology)
A3 01 (Sophus-Lie room)

Abstract

Kohn-Sham Density Functional Theory (KSDFT) is quantum mechanical theory for studying macroscopic and electronic structure properties of molecular systems. In the first half of the talk, I will sketch the origins of KSDFT from quantum mechanics, and motivate its importance as a practical computational tool for probing molecular systems at the subatomic level. In the second half, I will describe a linear scaling implementation of KSDFT developed at Caltech, and provide an elementary error analysis for the implementation.

Katja Heid

MPI for Mathematics in the Sciences Contact via Mail

Upcoming Events of This Seminar

  • Mar 11, 2024 tba with Carlos Román Parra
  • Mar 15, 2024 tba with Esther Bou Dagher