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VERSION:2.0
CALSCALE:GREGORIAN
PRODID:UW-Madison-Physics-Events
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SEQUENCE:0
UID:UW-Physics-Event-3325
DTSTART:20140327T203000Z
DURATION:PT1H0M0S
DTSTAMP:20260419T193653Z
LAST-MODIFIED:20140314T124952Z
LOCATION:5280 Chamberlin Hall
SUMMARY:Application of Orthogonalized Linear Combination of Atomic Orb
 ital Methods to Complex Materials \, Van Vleck Lecture \, Professor W
 ai-Yim Ching\, Curator’s Professor\, University of Missouri-Kan
 sas City
DESCRIPTION:In this lecture\, I present the development and applicatio
 n of an ab initio electronic structure method based on density functio
 nal theory\, the orthogonalized linear combination of atomic orbital (
 OLCAO) method. The OLCAO method was initially developed at UW-Madison 
 in mid-70s. Over the years\, the method has been steadily improved\, r
 efined and withstood the test of time\, and emerged as an extremely ef
 fective computational tool for complex materials. I will present three
  examples of its recent applications: (1) Densification of a near-perf
 ect continuous random network model of amorphous SiO2 glass (Fig.1)\; 
 (2) Genomic approach for the mechanical properties and electronic stru
 cture in a novel class of layered ternary compounds\, the MAX phases (
 Mn+1AX2) (M = a transition metal\, A= mostly Al or other group III\, I
 V\, V elements\, X = C or N) (Fig.2)\; (3) Application to biomolecular
  systems and large proteins such as brome mosaic virus (1js9) (Fig.3).
   These examples illustrate the versatility of the OLCAO method in add
 ressing specific problems of different material systems in diversified
  scientific and engineering fields. Further applications and limitatio
 ns of the method will also be discussed.
URL:https://www.physics.wisc.edu/events/?id=3325
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