Computational procedure to an accurate DFT simulation to solid state systems

摘要: Abstract The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because improvement in computational infrastructure and software development perform such simulations. Although several studies have shown that characteristics certain classes can be represented with great precision, it is still necessary improve methods strategies order achieve more realistic modeling. In present work, are reported systematic way for accurate representation systems. compound chosen study case test was BaMoO4, both its potential technological application low accuracy simulations previously literature. models were carried out B3LYP WC1LYP functionals selected from an initial set containing eight hybrid conjunction all-electron basis set. Two different applied improving description models, involving atomic optimization Hartree-Fock exchange percentage adjustment. results obtained two show precision structural parameters, band gap energy, vibrational never before presented theoretical BaMoO4. Finally, flowchart good calculation practices elaborated. This value organization conduction calculations new research.