STATE is a first-principles plane-wave pseudo-potential code. It provides electronic state calculations and molecular dynamics simulations. This code is suitable for simulating chemical reactions at solid surfaces and solid–liquid interfaces, i.e., It is able to investigate reaction paths and activation barriers of chemical processes at interfaces. It can also include Van der Waals corrections to conventional density functional theory.
Quantum Simulations on Dynamical Heterogeneous Catalysts
J. I. ENRIQUEZ, H. H. HALIM, S. E. M. PUTRA, T. N. PHAM, Y. J. WONG, Y. HAMAMOTO, K. INAGAKI, I. HAMADA, and Y. MORIKAWA