Atomistic simulations of complex materials: ground-state and excited-state properties

Frauenheim, Thomas and Seifert, Gotthard and Elstner, Marcus and Niehaus, Thomas and Köhler, Christof and Amkreutz, Marc and Sternberg, Michael and Hajnal, Zoltán and Carlo, Aldo Di and Suhai, Sándor (2002) Atomistic simulations of complex materials: ground-state and excited-state properties. Journal of Physics: Condensed Matter, 14 (11). pp. 3015-3047. ISSN 0953-8984

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The present status of development of the density-functional-based tight-binding (DFTB) method is reviewed. As a two-centre approach to density-functional theory (DFT), it combines computational efficiency with reliability and transferability. Utilizing a minimal-basis representation of Kohn-Sham eigenstates and a superposition of optimized neutral-atom potentials and related charge densities for constructing the effective many-atom potential, all integrals are calculated within DFT. Self-consistency is included at the level of Mulliken charges rather than by self-consistently iterating electronic spin densities and effective potentials. Excited-state properties are accessible within the linear response approach to time-dependent (TD) DFT. The coupling of electronic and ionic degrees of freedom further allows us to follow the non-adiabatic structure evolution via coupled electron-ion molecular dynamics in energetic particle collisions and in the presence of ultrashort intense laser pulses. We either briefly outline or give references describing examples of applications to ground-state and excited-state properties. Addressing the scaling problems in size and time generally and for biomolecular systems in particular, we describe the implementation of the parallel 'divide-and-conquer' order-N method with DFTB and the coupling of the DFTB approach as a quantum method with molecular mechanics force fields.

Item Type: Article
Subjects: Q Science / természettudomány > QC Physics / fizika
T Technology / alkalmazott, műszaki tudományok > T2 Technology (General) / műszaki tudományok általában
Depositing User: Erika Bilicsi
Date Deposited: 11 Apr 2013 08:57
Last Modified: 11 Apr 2013 08:57

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