References
1 Seifert G,Eschrig H,Bieger W. An approximation variant of LCAO-X-alpha methods Z Phys Chem 1986 267:529-539
2 Hohenberg P,Kohn W. Inhomogeneous electron gas.
Phys Rev1964,
136:
B864
B871. Phys Rev 1964 136:B864-B871
3 Kohn W,Sham LJ. Self-consistent equations including exchange and correlation effects.
Phys Rev1965,
140:
A1133
A1138. Phys Rev 1965 140:A1133-A1138
4 Foulkes WMC,Haydock R. Tight-binding models and density-functional theory Phys Rev B 1989 39:12520-12536
5 Elstner M,Porezag D,Jungnickel G,Elsner J,Haugk M,Frauenheim T,Suhai S,Seifert G. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Phys Rev B 1998 58:7260-7268
6 Köhler C,Seifert G,Gerstmann U,Elstner M,Overhof H,Frauenheim T. Approximate density-functional calculations of spin densities in large molecular systems and complex solids Phys Chem Chem Phys 2001 3:5109-5114
7 Eschrig H,Bergert I. Optimized LCAO version for band-structure calculationsapplication to copper.
Phys Status Solidi B1978,
90:
621628. Phys Status Solidi B 1978 90:
8 Eschrig H. Optimized LCAO Method and the Electronic Structure of Extended Systems AkademieVerlag Berlin 1988
9 Frauenheim T,Seifert G,Elstner M,Hajnal Z,Jungnickel G,Porezag D,Suhai S,Scholz R. A self-consistent charge density-functional based tight-binding method for predictive materials simulations in physics, chemistry and biology Phys Status Solidi B 2000 217:41-62
10 Seifert G. Tight-binding density functional theory: an approximate Kohn-Sham DFT scheme J Phys Chem A 2007 111:5609-5613
11 Slater JC,Koster G F. Simplified LCAO method for the periodic potential problem Phys Rev 1954 94:1498-1524
12 Porezag D,Frauenheim T,Köhler T,Seifert G,Kaschner R. Construction of tight-binding-like potentials on the basis of density-functional theory: application to carbon Phys Rev B 1995 51:12947-12957
13 London F. On the theory and systematic of molecular forces.
Z Phys1930,
63:
245247. Z Phys 1930 63:
14 Rydberg MD H,Jacobson N,Scroder E,Hyldegaard P,Simak SI,Langreth DC,Lundqvist BI. Van der Waals density functional for layered structures.
Phys Rev Lett2003,
91:
126402 (article number). Phys Rev Lett 2003 91:126402
15 Zhechkov L,Heine T,Patchkovskii S,Seifert G,Duarte HA. An efficient a posteriori treatment for dispersion interaction in density-functional-based tight binding J Chem Theory Comput 2005 1:841-847
16 Elstner M,Hobza P,Frauenheim T,Suhai S,Kaxiras E. Hydrogen bonding and stacking interactions of nucleic acid base pairs: a density-functional-theory based treatment.
J Chem Phys2001,
114:
5149
5155. J Chem Phys 2001 114:5149-5155
17 Köster AM,Flores R,Geudtner G,Goursot A,Heine T,Patchkovskii S,Reveles JU,Vela A,Salahub D. deMon NRC Ottawa 2003
18 Rappé AK,Casewit CJ,Colwell KS,Goddard WA III,Skiff WM. UFF, a full periodic-table force-field for molecular mechanics and molecular-dynamics simulations.
J Am Chem Soc1992,
114:
10024
10035. J Am Chem Soc 1992 114:10024-10035
19 Cui Q,Elstner M,Kaxiras E,Frauenheim T,Karplus M. A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method J Phys Chem B 2001 105:569-585
20 de M Seabra G,Walker RC,Elstner M,Case DA,Roitberg AE. Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package J Phys Chem A 2007 111:5655-5664
21 Niehaus TA,Suhai S,Della Sala F,Lugli P,Elstner M,Seifert G,Frauenheim T. Tight-binding approach to time-dependent density-functional response theory Phys Rev B 2001 63:085108
22 Casida ME. Time-dependent density functional response theory for molecules. In:
Chong DP, ed. Recent Advances in Density Functional Methods World Scientific Publishing Co. Pte. Ltd. Singapore 1995 1:155-192
23 Casida ME. Time-dependent density functional response theory ofmolecular systems: theory, computational methods, and functionals. In:
Seminario JM, ed. Recent Developments and Applications of Modern Density Functional Theory Elsevier Amsterdam, The Netherlands 1996 4:391-439
24 Frisch MJT,G W,Schlegel HB,Scuseria GE,Robb MA,Cheeseman JR,Scalmani G,Barone V,Mennucci B,Petersson GA,Nakatsuji H, et al. Gaussian 09. Wallingford, CT: Gaussian, Inc. 0
25 Fonseca Guerra C,Snijders JG,te Velde G,Baerends EJ. Towards an order-N DFT method Theor Chem Acc 1998 99:291-403
26 Aradi B,Hourahine B,Frauenheim T. DFTB+, a sparse matrix-based implementation of the DFTB method J Phys Chem A 2007 111:5678-5684
27 Koskinen P,Mäkinen V. Density-functional tight-binding for beginners Comput Mater Sci 2009 47:237-253
28 Lundberg M,Nishimoto Y,Irle S. Delocalization errors in a hubbard-like model: consequences for density-functional tight-binding calculations of molecular systems Int J Quantum Chem 2011
29 Sanna S,Hourahine B,Gallauner T,Frauenheim T. An efficient LDA+U based tight binding approach J Phys Chem A 2007 111:5665-5670
30 Rapacioli M,Spiegelman F,Scemama A,Mirtschink A. Modeling charge resonance in cationic molecular clusters: combining DFT-tight binding with configuration interaction J Chem Theory Comput 2011 7:44-45
31 Hourahine B,Sanna S,Aradi B,Köhler C,Niehaus T,Frauenheim T. Self-interaction and strong correlation in DFTB J Phys Chem A 2007 111:5671-5677
32 Rapacioli M,Barthel R,Heine T,Seifert G. Car-Parrinello treatment for an approximate density-functional theory method J Chem Phys 2007 126:124103
33 Knaup JM,Hourahine B,Frauenheim T. Initial steps toward automating the fitting of DFTB E-rep(r) J Phys Chem A 2007 111:5637-5641
