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Toward the Next Generation QM/MM: Partial Charge Transfer and Adaptive Partition

Event Details

Event Dates: 

Friday, April 5, 2013 - 10:00am

Seminar Location: 

  • JILA Auditorium

Speaker Name(s): 

Hai Lin

Speaker Affiliation(s): 

University of Colorado - Denver
Seminar Type/Subject

Scientific Seminar Type: 

  • Phys Chem/Chem Phys Seminar

Event Details & Abstract: 

This talk will discuss, in a “minimal mathematical” way, the development of the next-generation combined quantum-mechanics/molecular-mechanics (QM/MM) methodology. First, we will present QM/MM potentials of different embedding schemes, with the emphasis on the flexible-boundary treatments that permit partial charge transfer between the QM and MM subsystems. Second, we will introduce the adaptive partition schemes for Born-Oppenheimer dynamics based on the QM/MM potentials, where the atoms are on-the-fly reclassified as QM or MM particles. The methods are ideal for molecular dynamics simulations in a variety of processes such as  ion solvation and transport, reactions on surface/interface, enzymatic reactions, and fracture growth in materials.

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