Density functional theory 274 Subject

Time-Dependent Density Functional theory (TDDFT) has been considered with increasing interest since the late 1970 s and many papers have been published on the subject. The treatments presented by Runge and Gross (36) and Gross and Kohn (37) are widely cited in the discussion of the evolution of pure states. The evolution of mixed states has been considered extensively by Rajagopal et al. (38), but that treatment differs in many aspects from the form given here. 

The concept of the exchange-correlation hole is widely used in density functional theory and its most relevant properties are the subject of the following section. 

Density functional theory (DFT) is an entrancing subject. It is entrancing to chemists and physicists alike, and it is entrancing for those who like to woik on mathem cal physical aspects of problems, for those who relish computing observable properties from theory and for those who most enjoy developing correct qualitative descriptions of phenomena in the service of the broader scientifrc community. 

It was Mel Levy, I think who first called density functional theory a charming subject. Charming it certainly is to me. Charming it should be revealed to you as you read the diverse papers in these volumes. 

The EEM method does not strictly belong in a section concerned with classical simulations. It is a method based on density functional theory that allows proper consideration of long range effects and parameters that are calibrated to non-empirical charges. Given the subject of this reference (benzene) it was included here. 

The homolytic bond dissociation energies (BDEs) of phenohc O—H bonds has been the subject of a computational study focusing on substituent effects by ab initio and density functional theory (DFT) methods.6 Consistent overestimation of the BDEs by MP2 and MP4 calculations was associated with spin contamination in the reference UHF wave functions, whilst the DFT calculations (particularly the B3LYP/6-31G level of theory) were relatively unaffected. Ab initio calculations of the photosensitized C—C BDEs of /f-phenethyl ethers has revealed a significant configurational... 

Density functional theory has become the standard tool to compute the geometry, energy, and vibrational frequencies of adsorbed species. Computational chemistry has developed into an almost routine ingredient of research in catalysis and surface science. Thus, the reader is referred to textbooks [21, 22] and reviews [23, 24] relating to this fascinating subject which - unfortunately - is beyond the scope of this book. 

We further plan to publish two volumes of the Advances per year one regular volume in the same style as before, and one thematic volume concerned with one specific subject, for example, computational methods in quantum chemistry, theoretical organic chemistry, quantum pharmacology and drug design, density functional theory, and relativistic quantum chemistry. 

Square-planar bis(dithiolene) complexes have also been the subject of theoretical investigations (43-46). For example, density functional theory (DFT) calculations indicated that the highest occupied molecular orbital (HOMO) for Ni(S2C2H2)2 is primarily a ligand-based orbital comprising of four 3pz orbitals of sulfur, perpendicular to the molecular xy plane, and four 2p-orbitals of carbon with opposite phases. The lowest unoccupied molecular orbital (LUMO) is a mix of ligand-metal orbitals, but still mostly of the ligand... 

---