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SUMMARY:Density Functional Theory: Fundamental Principles and Applications
  - Min Lin\, Cavendish Laboratory
DTSTART:20260120T140000Z
DTEND:20260120T150000Z
UID:TALK243322@talks.cam.ac.uk
CONTACT:Boyao Liu
DESCRIPTION:Density Functional Theory (DFT) has proven to be one of the mo
 st successful theoretical and computational frameworks over the past two d
 ecades\, with more than 40\,000 papers related to DFT published each year 
 and the number still growing rapidly. Although DFT is grounded in quantum 
 mechanics and was originally developed by physicists\, it has had a major 
 impact across the broader scientific community\, spanning chemistry\, mate
 rials science\, and even environmental science\; by the end of 2025\, its 
 most widely used software package\, VASP\, was used by more than 4\,000 re
 search groups worldwide.\n \nIn this seminar\, I will introduce the key id
 ea behind DFT—replacing the exponentially complex many-electron wavefunc
 tion with the electron density—and explain how the Kohn–Sham approach 
 makes the problem computationally tractable while retaining useful accurac
 y. I will then discuss what DFT can (and cannot) reliably deliver in surfa
 ce-physics research: equilibrium structures\, total energies and energy di
 fferences\, charge densities\, electronic band structures and densities of
  states\, and\, through standard extensions such as density-functional per
 turbation theory (DFPT) and finite-displacement methods\, vibrational and 
 phonon properties.
LOCATION:B2.002\, Ray Dolby Centre\, Cavendish Laboratory
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