PSU Mark
Eberly College of Science Mathematics Department

Meeting Details

For more information about this meeting, contact Changhe Qiao, Stephanie Zerby, Fei Wang, Shuonan Wu, Weiqi Chu.

Title:Basic theory for molecular dynamics simulations I
Seminar:CCMA Seminar on Big Data and Multiscale Simulation
Speaker:Xiantao Li, Penn State
Abstract:
I will discuss the mathematical theory behind molecular dynamics simulations. This includes the Newton's equations of motion, symplectic structures, the Liouville equation, equivalent of Schrodinger and Heisenberg views, the stationarity, the Wiener–Khinchin theorem, conservation laws, Irvine Kirkwood formalism, micro-canonical and canonical ensembles, linear response theory, the definition of continuum quantities, and thermodynamic equalities.

Room Reservation Information

Room Number:MB315
Date:02 / 20 / 2015
Time:03:30pm - 05:00pm