Excited states density function theory

Cramer, C. J., Dulles, F. J., Giesen, D. J., Almlof, J., 1995, Density Functional Theory Excited States and Spin Annihilation , Chem. Phys. Lett., 245, 165. 

Wohlgemuth M, Bonacic-Koutecky V, Mitric R (2011) Time-dependent density functional theory excited state nonadiabatic d5mamics combined with quantum mechanital/molecular mechanical approach photrxlynamics of indole in water. J Chem Phys 135 054105 Ben Nun M, Quenneville J, Martinez TJ (2000) Ab initio multiple spawning photochemistry from first principles quantum molecular dynamics. J Phys Chem A 104 5161-5175... 

Rohrdanz MA, Martins KM, Herbert JM (2009) A long-range-corrected density functional that performs weU for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states. J Chem Phys 130 054112... 

Properties and Time-Dependent Density Functional Theory Excitation Energies, Including Charge-Transfer Excited States. 

To use direct dynamics for the study of non-adiabatic systems it is necessary to be able to efficiently and accurately calculate electronic wave functions for excited states. In recent years, density functional theory (DFT) has been gaining ground over traditional Hartree-Fock based SCF calculations for the treatment of the ground state of large molecules. Recent advances mean that so-called time-dependent DFT methods are now also being applied to excited states. Even so, at present, the best general methods for the treatment of the photochemistry of polyatomic organic molecules are MCSCF methods, of which the CASSCF method is particularly powerful. 

We conclude this chapter with an overview of how modem density functional theory deals with electronic excitation energies. From the very beginning, electronically excited states... 

Casida, M. E., Casida, K. C., Salahub, D. R., 1998, Excited-State Potential Energy Curves from Time-Dependent Density-Functional Theory A Cross Section of Formaldehyde s A Manifold , hit. J. Quant. Chem., 70, 933. 

Daul, C., 1994, Density Functional Theory Applied to the Excited States of Coordination Compounds , Int. J. Quant. Chem., 52, 867. 

Gorling, A., 1996, Density Functional Theory for Excited States , Phys. Rev. A, 54, 3912. 

Hirata, S., Head-Gordon, M., 1999, Time-Dependent Density Functional Theory for Radicals. An Improved Description for Excited States With Substantial Double Excitation Character , Chem. Phys. Lett., 302, 375. 

Tozer, D. J., Amos, R. D., Handy, N. C., Roos, B. O., Serrano-Andres, L., 1999, Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds , Mol. Phys., 97, 859. 

The DECP model successfully explained the observed initial phase of the fully symmetric phonons in a number of opaque crystals [24]. The absence of the Eg mode was attributed to an exclusive coupling between the electrons photoexcited near the r point and the fully symmetric phonons. A recent density functional theory (DFT) calculation [23] demonstrated this exclusive coupling as the potential energy surface (Fig. 2.4). The minimum of the potential surface of the excited state shifted significantly along the trigonal (z) axis,... 

Of the many quantum chemical approaches available, density-functional theory (DFT) has over the past decade become a key method, with applications ranging from interstellar space, to the atmosphere, the biosphere and the solid state. The strength of the method is that whereas conventional ah initio theory includes electron correlation by use of a perturbation series expansion, or increasing orders of excited state configurations added to zero-order Hartree-Fock solutions, DFT methods inherently contain a large fraction of the electron correlation already from the start, via the so-called exchange-correlation junctional. 

The inherent problems associated with the computation of the properties of solids have been reduced by a computational technique called Density Functional Theory. This approach to the calculation of the properties of solids again stems from solid-state physics. In Hartree-Fock equations the N electrons need to be specified by 3/V variables, indicating the position of each electron in space. The density functional theory replaces these with just the electron density at a point, specified by just three variables. In the commonest formalism of the theory, due to Kohn and Sham, called the local density approximation (LDA), noninteracting electrons move in an effective potential that is described in terms of a uniform electron gas. Density functional theory is now widely used for many chemical calculations, including the stabilities and bulk properties of solids, as well as defect formation energies and configurations in materials such as silicon, GaN, and Agl. At present, the excited states of solids are not well treated in this way. 

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