Automatic Differentiation and Computational Chemistry

adam abbott
Date & Time:
Location:
Chemistry Building, Room 400

Automatic Differentiation (AD) is a general method for obtaining derivatives of arbitrarily complex functions in computer programs. Naturally, such a tool would seem invaluable to computational chemistry applications. Some current developments and limitations of applying AD to quantum chemistry techniques presented in the literature are discussed. 

 

Type of Event:
Adam Abbott