Bond-order potential and cluster recursion for the description of chemical bonds: Efficient real-space methods for tight-binding molecular dynamics

Horsfield, A. P.; Bratkovsky, A. M.; Pettifor, D. G.; Aoki, Masato

doi:10.1103/physrevb.53.1656

Cited by 82 publications

(35 citation statements)

References 30 publications

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“…54,60,58,73 Since the currently developed BOP for W is analogous to that previously developed for Mo, 58 we present in the following only the basics of the BOP theory necessary for the definition and understanding of model parametrization. For a more detailed description of the scheme and the fitting procedures the reader is referred to Ref.…”

Section: Bop Formalism and Parametrizationmentioning

confidence: 99%

“…Calculations of the screening function, the bond orders, and the bond energies are complex and computationally demanding and have been done using the OXON package. 54 The bond-order matrix is evaluated under the assumption of local charge neutrality, which is an excellent approximation for metallic systems. In order to assure a reliable description of local bonding in defective regions and, in general, in less ordered environments, nine moments of the density of states 41 are used in our calculations.…”

Section: Bop Formalism and Parametrizationmentioning

confidence: 99%

“…This method, which employs an orthogonal TB basis and two-center bond integrals, has been implemented in the Oxford order-N package ͑OXON͒. 54 An important recent advancement of BOP's that significantly enhances their robustness, specifically the transferability to different situations, has been the introduction of the environment dependence of two-center bond integrals. This has been attained through the analytic screening function derived in Ref.…”

Section: Introductionmentioning

confidence: 99%

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Bond-order potential for simulations of extended defects in tungsten

et al. 2007

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We present a bond-order potential (BOP) for the bcc transition metal tungsten. The bond-order potentials are a real-space semiempirical scheme for the description of interatomic interactions based on the tight-binding approximation. In the hierarchy of atomic-scale-modeling methods the BOPs thus provide a direct bridge between electronic-structure and atomistic techniques. Two variants of the BOP were constructed and extensively tested against accurate first-principles methods in order to assess the potentials' reliability and applicability. A comparison of the BOP with a central-force potential is used to demonstrate that a correct description of directional mixed covalent and metallic bonds is crucial for a successful and fully transferable model. The potentials are applied in studies of low-index surfaces, symmetrical tilt grain boundaries, and dislocations. We present a bond-order potential ͑BOP͒ for the bcc transition metal tungsten. The bond-order potentials are a real-space semiempirical scheme for the description of interatomic interactions based on the tight-binding approximation. In the hierarchy of atomic-scale-modeling methods the BOPs thus provide a direct bridge between electronic-structure and atomistic techniques. Two variants of the BOP were constructed and extensively tested against accurate first-principles methods in order to assess the potentials' reliability and applicability. A comparison of the BOP with a central-force potential is used to demonstrate that a correct description of directional mixed covalent and metallic bonds is crucial for a successful and fully transferable model. The potentials are applied in studies of low-index surfaces, symmetrical tilt grain boundaries, and dislocations.

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Section: Bop Formalism and Parametrizationmentioning

confidence: 99%

Section: Bop Formalism and Parametrizationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Bond-order potential for simulations of extended defects in tungsten

et al. 2007

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“…Tersoff [152] popularized BOPs by parametrizing forms for bulk systems including C, Si and Ge. Pettifor [153][154][155] derived a systematic way to determine approximations for the potentials directly from the tight-binding formalism. The tight-binding cohesive energy is…”

Section: Epj Web Of Conferencesmentioning

confidence: 99%

“…Potentials and bond orders must in principle be derived for both the and bonds in the pair, taking hybridization into account, see for instance Pettifor and coworkers [154][155][156][157].…”

Section: -P18mentioning

confidence: 99%

Perspectives from Quantum Chemistry for molecules and nanograins with astrophysical Interest

Spiegelman

Rapacioli

Simon

2011

EPJ Web of Conferences

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Abstract. Quantum Chemistry methods offer powerful tools for the computation of various properties of molecules and nanoparticles or clusters such as structure, thermodynamics, infrared and electronic spectroscopy, in some cases on a routine basis. However, neither the accuracy nor the applicability of the various methods are uniform, and may depend strongly on the nature and the size of the compounds and the desired properties. The ab initio methods for approaching electronic structure can be classified into two classes. The first class includes wavefunction-based methods, namely post-Hartree Fock schemes in the framework of Configuration Interaction or Coupled Cluster schemes which can now be used for molecules containing up to a few ten atoms (for single geometry calculations) and are likely to provide accurate results whenever applicable. The second class of methods is that of density-based methods which cover systems between a few tens up to a few hundreds of atoms. It is often of broad applicability and satisfactorily accurate in many cases. For more extended systems or extensive calculations, tight-binding type approximations or evolved force-fields (based on bond-orders for instance) are also quite promising. In this overview, we will briefly remind the basics of standard Quantum Chemistry methods and provide a survey of present trends which should be of interest for astrochemistry simulations at the atomic scale.

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Electronic structure calculations of vacancy parameters in transition metals: Impact on the bcc self-diffusion anomaly

Willaime

Satta

Nastar

et al. 2000

Int. J. Quant. Chem.

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ABSTRACT:The group dependence, i.e., the variation with the number of d valence electrons, of vacancy parameters in transition metals with the body-centered cubic (bcc) structure is investigated via a combination of electronic structure calculation techniques. A semiempirical tight-binding d-band approach is proposed that shows that the position of the Fermi level with respect to the pseudogap governs the sharp variations along a transition metal series of (i) the formation energy, (ii) the relaxation energy, (iii) the migration energy, and (iv) the electronic contribution to the formation and migration entropies. These predicted trends are confirmed by first-principles calculations in 5d bcc metals (bcc-Hf, Ta, and W) including structural relaxations within plane-wave pseudopotential computations performed on supercells containing up to 54 sites. The agreement with available experimental data is very conclusive. A fast version of the full potential linear muffin-tin orbital method is then used to show the weak influence of the method within density functional theory in the local density approximation and to generalize these results-without relaxation-to the 3d and 4d series. This data base allows us to test the validity for vacancy studies of spd tight-binding models proposed in the literature.

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Bond-order potential and cluster recursion for the description of chemical bonds: Efficient real-space methods for tight-binding molecular dynamics

Cited by 82 publications

References 30 publications

Bond-order potential for simulations of extended defects in tungsten

Bond-order potential for simulations of extended defects in tungsten

Perspectives from Quantum Chemistry for molecules and nanograins with astrophysical Interest

Electronic structure calculations of vacancy parameters in transition metals: Impact on the bcc self-diffusion anomaly

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