A study of t he exchange and correlation energy of thiocyanate ion: DFT calculations within the symmetrized Kohn-Sham formalism

one of the most s uccessful th eories introduced in theoretical chemistry is d ensity functional theory (DFT). Its foundations were esta blished in th e mid-۱۹۶۰ s in two seminal articles by Hohen berg and Kohn [۱] and Kohn and Sham [۲]. The first prov ed rigorousl y that all physical observ ables-such as the ground state en ergy-can be written as functionals of the electronic density. This is a nontrivial statement and quite surprising at first sigh t. To completely describe the ground state of a many-body system one does not require k nowledge o f the complicated many -body wav e function, b ut only that of a simpl e three-dime nsional function: the de nsity [۳]. In the secon d article, K ohn and Sham introdu ced a scheme to obtain the density from the solution of a fictitious no ninteracting electronic system.

کلیدواژه ها:

Thiocyanate ion ، DFT ، Kohn-Sham theor y ، Exchange energy ، Correlation energy