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Density-Functional Tight-Binding for Beginners Computational Materials Science 47 (2009) 237–253 Contents lists available at ScienceDirect Computational Materials Science journal homepage: www.elsevier.com/locate/commatsci Density-functional tight-binding for beginners Pekka Koskinen *, Ville Mäkinen NanoScience Center, Department of Physics, University of Jyväskylä, 40014 Jyväskylä, Finland article info abstract Article history: This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it Received 1 June 2009 from the density-functional theory, give the details behind the tight-binding formalism, and give practi- Accepted 29 July 2009 cal recipes for parametrization: how to calculate pseudo-atomic orbitals and matrix elements, and espe- Available online 22 August 2009 cially how to systematically fit the short-range repulsions. Our scope is neither to provide a historical review nor to make performance comparisons, but to give beginner’s guide for this approximate, but PACS: in many ways invaluable, electronic structure simulation method—now freely available as an open- 31.10.+z source software package, hotbit. 71.15.Dx 2009 Elsevier B.V. All rights reserved. 71.15.Nc Ó 31.15.EÀ Keywords: DFTB Tight-binding Density-functional theory Electronic structure simulations 1. Introduction sizes were already possible. With DFT as a competitor, the DFTB community never grew large. If you were given only one method for electronic structure calcu- Despite being superseded by DFT, DFTB is still useful in many lations, which method would you choose? It certainly depends on ways: (i) In calculations of large systems [4,5]. Computational scal- your field of research, but, on average, the usual choice is probably ing of DFT limits system sizes, while better scaling is easier to achieve density-functional theory (DFT). It is not the best method for every- with DFTB. (ii) Accessing longer time scales. Systems that are limited thing, but its efficiency and accuracy are suitable for most purposes. for optimization in DFT can be used for extensive studies on dynam- You may disagree with this argument, but already DFT commu- ical properties in DFTB [6]. (iii) Structure search and general trends nity’s size is a convincing evidence of DFT’s importance—it is even [7]. Where DFT is limited to only a few systems, DFTB can be used among the few quantum mechanical methods used in industry. to gather statistics and trends from structural families. It can be used Things were different before. When computational resources also for pre-screening of systems for subsequent DFT calculations were modest and DFT functionals inaccurate, classical force fields, [8,9]. (iv) Method development. The formalism is akin to that of semiempirical tight-binding, and jellium DFT calculations were DFT, so methodology improvements, quick to test in DFTB, can be used. Today tight-binding is mostly familiar from solid-state text- easily exported and extended into DFT[10]. (v) Testing, playing books as a method for modeling band-structures, with one to sev- around, learning and teaching. DFTB can be used simply for playing eral fitted hopping parameters [1]. However, tight-binding could around, getting the feeling of the motion of atoms at a given temper- be used better than this more often even today—especially as a ature, and looking at the chemical bonding or realistic molecular method to calculate total energies. Particularly useful for total en- wavefunctions, even with real-time simulations in a classroom— ergy calculations is density-functional tight-binding, which is DFTB runs easily on a laptop computer. parametrized directly using DFT, and is hence rooted in first prin- DFTB is evidently not an ab initio method since it contains ciples deeper than other tight-binding flavors. It just happened that parameters, even though most of them have a theoretically solid density-functional tight-binding came into existence some ten basis. With parameters in the right place, however, computational years ago [2,3] when atomistic DFT calculations for realistic system effort can be reduced enormously while maintaining a reasonable accuracy. This is why DFTB compares well with full DFT with minimal basis, for instance. Semiempirical tight-binding can be * Corresponding author. Tel.: +358 14 260 4717. E-mail address: pekka.koskinen@iki.fi (P. Koskinen). accurately fitted for a given test set, but transferability is usually 0927-0256/$ - see front matter Ó 2009 Elsevier B.V. All rights reserved. doi:10.1016/j.commatsci.2009.07.013 238 P. Koskinen, V. Mäkinen / Computational Materials Science 47 (2009) 237–253 worse; for general purposes DFTB is a good choice among the dif- length (aB ¼ 0:5292 Å) and Hartree as the unit of energy (Ha ¼ ferent tight-binding flavors. 27:2114 eV). Selecting atomic mass unit (u ¼ 1:6605  10À27 kg) Despite having its origin in DFT, one has to bear in mind that DFTB the unit of mass, the unit of time becomes 1:0327 fs, appropriate is still a tight-binding method, and should not generally be consid- for molecular dynamicsp simulations.ffiffiffiffiffiffiffiffiffiffiffiffi Some useful fundamental À6 ered to have the accuracy of full DFT. Absolute transferability can constants are then h ¼ me=u ¼ 0:0234, kB ¼ 3:1668  10 , and never be achieved, as the fundamental starting point is tightly bound e0 ¼ 1=ð4pÞ, for instance. electrons, with interactions ultimately treated perturbatively. DFTB Electronic eigenstates are denoted by wa, and (pseudo-atomic) is hence ideally suited for covalent systems such as hydrocarbons basis states ul, occasionally adopting Dirac’s notation. Greek let- [2,11]. Nevertheless, it does perform surprisingly well describing ters l, m are indices for basis states, while capital Roman letters I, also metallic bonding with delocalized valence electrons [12,8]. J are indices for atoms; notation l 2 I stands for orbital l that be- This article is neither a historical review of different flavors of longs to atom I. Capital R denotes nuclear positions, with the posi- tight-binding, nor a review of even DFTB and its successes or failures. tion of atom I at RI, and displacements RIJ ¼jRIJj¼jRJ À RIj. Unit b For these purposes there are several good reviews, see, for example vectors are denoted by R ¼ R=jRj. Refs. [13–16]. Some ideas were around before [17–19], but the DFTB In other parts our notation remains conventional; deviations are method in its present formulation, presented also in this article, was mentioned or made self-explanatory. developed in the mid-1990s [2,3,20–23]. The main architects behind the machinery were Eschrig, Seifert, Frauenheim, and their co-work- 2.2. Starting point: full DFT ers. We apologize for omitting other contributors—consult Ref. [13] for a more organized literature review on DFTB. The derivation of DFTB from DFT has been presented several Instead of reviewing, we intend to present DFTB in a pedagogi- times; see, for example Refs. [18,13,3]. We do not want to be cal fashion. By occasionally being more explicit than usual, we de- redundant, but for completeness we derive the equations briefly; rive the approximate formalism from DFT in a systematic manner, our emphasis is on the final expressions. with modest referencing to how the same approximations were We start from the total energy expression of interacting elec- done before. The approach is practical: we present how to turn tron system DFT into a working tight-binding scheme where parametrizations E ¼ T þ E þ E þ E ; ð1Þ are obtained from well-defined procedures, to yield actual num- ext ee II bers—without omitting ugly details hiding behind the scenes. Only where T is the kinetic energy, Eext the external interaction (including basic quantum mechanics and selected concepts from density- electron–ion interactions), Eee the electron–electron interaction, and functional theory are required as pre-requisite. EII ion–ion interaction energy. Here EII contains terms like The DFTB parametrization process is usually presented as v v v ZI ZJ =jRI À RJj, where ZI is the valence of the atom I, and other contri- superficially easy, while actually it is difficult, especially regarding butions from the core electrons. In density-functional theory the en- the fitting of short-range repulsion (Section 4). In this article we ergy is a functional of the electron density nðrÞ, and for Kohn–Sham want to present a systematic scheme for fitting the repulsion, in or- system of non-interacting electrons the energy can be written as der to accurately document the way the parametrization is done. E n r T E E E E ; 2 We discuss the details behind tight-binding formalism, like Sla- ½ ð Þ ¼ s þ ext þ H þ xc þ II ð Þ ter–Koster integrals and transformations, largely unfamiliar for where Ts is the non-interacting kinetic energy, EH is the Hartree en- density-functional community; some readers may prefer to skip ergy, and Exc ¼ðT À TsÞþðEee À EHÞ is the exchange-correlation (xc) these detailed appendices. Because one of DFTB’s strengths is the energy, hiding all the difficult many-body effects. More explicitly, transparent electronic structure, in the end we also present se- Z ! X 3 lected analysis tools. 1 1 nðr0Þd r0 E n f w 2 V w E n E ; ½ ¼ ah aj r þ ext þ 0 j aiþ xc½ þ II We concentrate on ground-state DFTB, leaving time-dependent a 2 2 jr À rj [24–27] or linear response [28] formalisms outside the discussion. ð3Þ We do not include spin in the formalism. Our philosophy lies in the limited benefits of improving upon spin-paired self-consistent - where fa 2½0; 2 is the occupation of a single-particle state wa with charge DFTB. Admittedly, one can adjust parametrizations for cer- energy ea, usually taken from the Fermi-function (with factor 2 tain systems, but the tight-binding formalism, especially the pres- for spin) ence of the repulsive potential, contains so many approximations À1 that the next level in accuracy, in our opinion, is full DFT.
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