|SUBJECT:||M.S. Thesis Presentation|
|TIME:||Monday, December 4, 2017, 4:30 p.m.|
|PLACE:||MRDC Building, 3515|
|TITLE:||Optimizing Interatomic Potentials for Phonon Properties|
|COMMITTEE:||Dr. Asegun Henry, Chair (ME)
Dr. Shannon Yee (ME)
Dr. Samuel Graham (ME)
Accurately modeling interactions between atoms in a computationally efficient manner remains a grand challenge. Quantum mechanical methods possess great accuracy, but they are computationally bottlenecked, thus preventing the study of systems with size and temporal ranges relevant in many scientific and technological areas. Classical molecular dynamics (MD) simulations derive atomic forces from the negative gradient of analytical functions known as interatomic potentials, which approximate the potential energy between atoms. Interatomic potentials offer orders of magnitude decreases in computational cost compared to quantum mechanical methods although their approximation of interatomic energies and forces is less accurate. The ability to perform MD simulations with the accuracy of quantum mechanics and computational ease of classical interatomic potentials will propel the entire field of materials discovery and engineering.