Time-dependent density functional theory electronic excitations

Bauernschmitt, R., Ahlrichs, R., 1996b, Treatment of Electronic Excitations Within the Adiabatic Approximation of Time Dependent Density Functional Theory , Chem. Phys. Lett., 256, 454. 

Roewer G, Herzog U, Trommer K, Muller E, Friihauf S (2002) Silicon Carbide - A Survey of Synthetic Approaches, Properties and Applications 101 59-136 Rosa A, Ricciardi G, Gritsenko O, Baerends EJ (2004) Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory 112 49-116 Rosokha SV, Kochi JK (2007) X-ray Structures and Electronic Spectra of the n-Halogen Complexes between Halogen Donors and Acceptors with jc-Receptors. 126 137-160 Rudolf P, see Golden MS (2004) 109 201-229... 

The study of behavior of many-electron systems such as atoms, molecules, and solids under the action of time-dependent (TD) external fields, which includes interaction with radiation, has been an important area of research. In the linear response regime, where one considers the external held to cause a small perturbation to the initial ground state of the system, one can obtain many important physical quantities such as polarizabilities, dielectric functions, excitation energies, photoabsorption spectra, van der Waals coefficients, etc. In many situations, for example, in the case of interaction of many-electron systems with strong laser held, however, it is necessary to go beyond linear response for investigation of the properties. Since a full theoretical description based on accurate solution of TD Schrodinger equation is not yet within the reach of computational capabilities, new methods which can efficiently handle the TD many-electron correlations need to be explored, and time-dependent density functional theory (TDDFT) is one such valuable approach. 

R. Cammi, B. Mennucci, Structure and properties of molecular solutes in electronic excited states A polarizable continuum model approach based on the time-dependent density functional theory, in Radiation Induced Molecular Phenomena in Nucleic Acids A Comprehensive Theoretical and Experimental Analysis, ed. by M.K. Shukla, J. Leszczynski. Series Challenges and Advances in Computational Chemistry and Physics, vol 5 (Springer, Netherlands 2008)... 

S. Comi, R. Cammi, B. Mennucci, J. Tomasi, Electronic excitation energies of molecules in solution within continuum solvation models Investigating the discrepancy between state-specific and linear-response methods, Formation and relaxation of excited states in solution A new time dependent polarizable continuum model based on time dependent density functional theory. J. Chem. Phys. 123, 134512 (2005)... 

Since DFT calculations are in principle only applicable for the electronic ground state, they cannot be used in order to describe electronic excitations. Still it is possible to treat electronic exciations from first principles by either using quantum chemistry methods [114] or time-dependent density-functional theory (TDDFT) [115,116], First attempts have been done in order to calculate the chemicurrent created by an atom incident on a metal surface based on time-dependent density functional theory [117, 118]. In this approach, three independent steps are preformed. First, a conventional Kohn-Sham DFT calculation is performed in order to evaluate the ground state potential energy surface. Then, the resulting Kohn-Sham states are used in the framework of time-dependent DFT in order to obtain a position dependent friction coefficient. Finally, this friction coefficient is used in a forced oscillator model in which the probability density of electron-hole pair excitations caused by the classical motion of the incident atom is estimated. 

Till recently, computations of vibronic spectra have been limited to small systems or approximated approaches, mainly as a consequence of the difficulties to obtain accurate descriptions of excited electronic states of polyatomic molecules and to computational cost of full dimensional vibronic treatment. Recent developments in electronic structure theory for excited states within the time-dependent density functional theory (TD-DFT) and resolution-of-the-identity approximation of coupled cluster theory (R1-CC2) and in effective approaches to simulate electronic spectra have paved the route toward the simulation of spectra for significantly larger systems. 

L. Bernasconi, M. Sprik, and J. Hutter (2003) Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone-water systems. J. Chem. Phys. 119, p. 12417... 

The many-body ground and excited states of a many-electron system are unknown hence, the exact linear and quadratic density-response functions are difficult to calculate. In the framework of time-dependent density functional theory (TDDFT) [46], the exact density-response functions are obtained from the knowledge of their noninteracting counterparts and the exchange-correlation (xc) kernel /xcCf, which equals the second functional derivative of the unknown xc energy functional ExcL i]- In the so-called time-dependent Hartree approximation or RPA, the xc kernel is simply taken to be zero. 

Bauernschmitt R, Ahlrichs R (1996) Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory. Chem Phys Lett 256 454 64 Stratmann RE, Scuseria GE (1998) An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules. J Chem Phys 109 8218-8224... 

Rinkevicius Z, Vahtras O, Agren H (2010) Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character. J Chem Phys 133 114104... 

Liu J, Liang W (2011) Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation. J Chem Phys 135 014113... 

R. Ahlrichs, M. Bar, M. Haser, H. Horn, C. Koknel, Electronic structure calculations on workstation computers The program system Turbomole, Chem. Phys. Lett. 162 (1989) 165 M. Haser, R. Ahlrichs, Improvements on the direct SCF method, J. Comput. Chem. 10 (1989) 104 O. Treutler, R. Ahlrichs, J. Chem. Phys. 102 (1995) 346 R. Bauernschmitt, R. Ahlrichs, Treatment of Electronic Excitations within the Adiabatic Approximation of Time Dependent Density Functional Theory, Chem. Phys. Lett. 256 (1996) 454 S. Grimme, F. Furche, R. Ahlrichs, An improved method for density functional calculations of the frequency-dependent optical rotation, Chem. Phys. Lett. 361 (2002) 321 F. Furche,... 

M. Schreiber, M.R. Silva-Junior, S.P.A Sauer, W. Thiel, Benchmarks for electronically excited states CASPT2, CC2, CCSD, and CCS, J. Chem. Phys. 128 (2008) 134110 M.R. Sflva-Junior, M. Schreiber, S.P.A. Sauer, W. Thiel, Benchmarks for electronically excited states Time-dependent density functional theory and density functional theory based multireference configuration interaction, J. Chem. Phys. 129 (2008) 104103 S.P.A. Sauer, M. Schreiber, M.R. Silva-Junior, W. Thiel, Benchmarks for Electronically Excited States A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods CCSDR(3) versus CCS, J. Chem. Theory Comput. 5 (2009) 555 M.R. Silva-Junior, S.P.A. Sauer, M. Schreiber, W. Thiel, Basis set effects on coupled cluster benchmarks of electronically excited states CCS, CCSDR(3) and CC2, Mol. Phys. 108 (2010) 453 M.R. Silva-Junior, M. Schreiber, S.P.A. Sauer, W. Thiel, Benchmarks of electronically excited states basis set effects on CASPT2 results, J. Chem. Phys. 133 (2010) 174318. 

Bauernschmitt R, Ahlrichs R. Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory. Chem Phys Lett 1996 256 454-464. 

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