Numerical improvements in methods to find first order saddle points on potential energy surfaces

• Main Author: Argáez García, Carlos
• Format: Moving Image (Video)
• Language: English
• Published: Banff International Research Station for Mathematical Innovation and Discovery 2017
• Subjects: Mathematics; Quantum theory; Optics; electromagnetic theory; Mathematical physics; Davidson; Iceland
• Online Access: http://hdl.handle.net/2429/64612

The minimum mode following method for finding first order saddle points on a potential energy surface is used, for example, in simulations of long time scale evolution of materials and surfaces of solids. Such simulations are increasingly being carried out in combination with computationally demanding...