"Density Functional Theory: New Perspectives and Applications" ed. by Sajjad Haider, Adnan Haider, Salah Ud-Din Khan

This volume presents a comprehensive overview of density functional theory (DFT), from its basics to its practical application and implementation. It also discusses the breakthroughs in the field and the complete integration of physical and chemical aspects, and examines both orbital and time-dependent functions along with their variations according to semiquantitative analysis.

The book discusses analytical and computational techniques and principles, considering the classical and quantum approaches. Also covered are important topics such as HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular orbital), MEP (minimum energy paths), KS-DFT (Kohn-Sham density functional theory), UHFD (Unrestricted Hartree-Fock-Dirac), and Gaussian methods.

Contents
1. The Use of DFT-Based ab-initio Technique to Determine the Stability Difference in B2 Ti-PGM Compounds
2. DFT and TDDFT Calculations of Ground and Excited States of Photoelectron Emission
3. Distinct Roles of the Principal Exchange-Correlation Energy and the Secondary Correlation Energy Functionals in the MGC-SDFT-UHFD Decoupling
4. Monitoring Organic Synthesis via Density Functional Theory
5. Impact of Crystal Parameters in XRD and DFT Measurements


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