Density functional theory long-range corrections

Wu Q, Ayers PW, Yang WT (2003) Density-functional theory calculations with correct long-range potentials, J Chem Phys, 119 2978—2990... 

Interatomic Force Constants (IFCs) are the proportionality coefficients between the displacements of atoms from their equilibrium positions and the forces they induce on other atoms (or themselves). Their knowledge allows to build vibrational eigenfrequencies and eigenvectors of solids. This paper describes IFCs for different solids (SiC>2-quartz, SiC>2-stishovite, BaTiC>3, Si) obtained within the Local-Density Approximation to Density-Functional Theory. An efficient variation-perturbation approach has been used to extract the linear response of wavefunctions and density to atomic displacements. In mixed ionic-covalent solids, like SiC>2 or BaTiC>3, the careful treatment of the long-range IFCs is mandatory for a correct description of the eigenfrequencies. 

Gritsenko, O. and Baerends E.Jan., Asymptotic correction of the exchange - correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations. J.Chem.Phys. (2004) 121 655-660. 

Neugebauer, J., Gritsenko O. and Baerends E.J., Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory. J.Chem.Phys. (2006) 124 214102. 

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... 

The most promising approaches for efficient electronic structure calculations on large molecules are generally based on density functional theory with Kohn-Sham orbitals [32-35]. The most efficient such method for CE-BEs is based on Koopmans theorem, but this approach has quite limited accuracy [36-39]. Better accuracy can be obtained from calculations based on an effective core potential [40-45], an equivalent core approximation [46-48], a fractionally occupied transition state [49-52], or with a ASCF approach [29, 31, 53-57]. Time-dependent density functional theory is also widely used for CEBE calculation [58-62], wherein the best results are usually given with functionals having a long-range correction [63, 64]. 

Chai J-D, Head-Gordon M (2008) Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys Chem Chem Phys 10 6615-6620 Pacchioni G (2008) Modeling doped and defective oxides in catalysis with density functional theory methods room for improvtanent. J Chem Phys 128 182505 Metropolis NA, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E (1953) Equation of state calculations by fast computing machines. J Chem Phys 21 1087-1092 Anderson JB (2007) Quantum Mrmte Carlo. Oxford Uruversity Press, Oxford Hammond BL, Lester WA, Reynolds PJ (1994) Monte Carlo in ab mitio quantum cheirristry. World Scientific, Singapore... 

Several articles on corrections of van der Waals interactions applying the seamless approach in density functional theory have appeared in the literature [47-50]. In an early article of a series, Dion et al. developed and applied a van der Waals density functional in order to treat situations for which nonlocal, long-ranged interactions, such as van der Waals (vdW) forces, were influential. The authors suggested the following form ... 

The complex is emissive in the solid state and weakly emissive in acetonitrile solution. Density-functional theory calculations employed a long-range dispersion-corrected functional. An energy... 

Tawada Y, TsunedaT, YanagisawaS, YanaiT, Hirao K (2004) A long-range-corrected time-dependent density functional theory. J Chem Phys 120(18) 8425-8433... 

Kerber T, Sierka M, Sauer J (2008) Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory. J Comput Chem 29(13) 2088-2097. doi 10. 1002/jcc.21069... 

Dreuw, A., Plotner, J., Wormlt, M., Head-Gordon, M., and Dean Dutol, A. (2010] An additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory, Z Phys. Chem., 224, 311-324. 

Angyan> J. G.> Gerber, I. C.> Savin, A., Toulouse, J. (2005). van der Waals forces in density functional theory Perturbational long-range electron-interaction corrections. Physical Review A, 72, 012510. 

Rohrdanz MA, Herbert JM (2008) Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory. J Chem Phys 129 034107... 

LRC-DFT long-range-corrected density-functional theory... 

K. Yagi, Y. Okano, T. Sato, Y. Kawashima, T. Tsuneda, and K. Hirao, /. Phys. Chem. A, 112, 9845-9853 (2008). Water Cluster Anions Studied by Long-Range Corrected Density Functional Theory. 

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