From electrons to materials

Hammerschmidt, Thomas; Rogal, Jutta; Drautz, Ralf

doi:10.1002/pssb.201147121

Cited by 5 publications

(6 citation statements)

References 83 publications

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“…In practical applications with repeated force calls (e.g. in molecular-dynamic simulations with analytic BOPs [19]) the initialization routines (including neighbour list and endpoints list construction) are not executed in every force call, thus increasing the share of interference paths and transfer paths in the total computation…”

Section: Iib Algorithm Overviewmentioning

confidence: 99%

Complexity analysis of simulations with analytic bond-order potentials

Teijeiro

Hammerschmidt

Seiser

et al. 2016

Modelling Simul. Mater. Sci. Eng.

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The modeling of materials at the atomistic level with interatomic potentials requires a reliable description of different bonding situations and relevant system properties. For this purpose, analytic bond-order potentials (BOPs) provide a systematic and robust approximation to density functional theory (DFT) and tight binding (TB) calculations at reasonable computational cost. This paper presents a formal analysis of the computational complexity of analytic BOP simulations, based on a detailed assessment of the most computationally intensive parts. Different implementation algorithms are presented alongside with optimizations for efficient numerical processing. The theoretical complexity study is complemented by systematic benchmarks of the scalability of the algorithms with increasing system size and accuracy level of the BOP approximation. Both approaches demonstrate that the computation of atomic forces in analytic BOPs can be performed with a similar scaling as the computation of atomic energies.

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Section: Iib Algorithm Overviewmentioning

confidence: 99%

Complexity analysis of simulations with analytic bond-order potentials

Teijeiro

Hammerschmidt

Seiser

et al. 2016

Modelling Simul. Mater. Sci. Eng.

Self Cite

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“…We will not address these issues any further in this paper, but would like to refer to Ref. (), where more details on the impact of pressure and strain on magnetic properties can be found.…”

Section: Calphad Approaches For Magnetic Transitionsmentioning

confidence: 99%

“…Nevertheless, it has been demonstrated by various examples that electronic (), vibrational (), defect () or pressure () effects can indeed be identified by sufficiently accurate ab initio calculations. As mentioned above, however, the way magnetism is currently incorporated into the Calphad formalism makes a separate treatment of magnetic free energies and the identification of the IHJ free energy contributions with a result of an ab initio calculation as obtained in Section hardly possible.…”

Section: Improved Description Of Magnetism For Calphadmentioning

confidence: 99%

Lambda transitions in materials science: Recent advances in CALPHAD and first‐principles modelling

Körmann

Breidi

Dudarev

et al. 2013

Physica Status Solidi (b)

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211 6792 465 This paper provides a comprehensive overview of state-ofthe-art computational techniques to thermodynamically model magnetic and chemical order-disorder transitions. Recent advances as well as limitations of various approaches to these so-called lambda transitions are examined in detail, focussing on calphad models and first-principles methods based on density functional theory (DFT). On the one hand empirical implementations -based on the Inden-Hillert-Jarl formalismare investigated, including a detailed interpretation of the relevant parameters, physical limiting cases and potential extensions. In addition, Bragg-Williams-based approaches as well as cluster-variation methods of chemical order-disorder transitions are discussed. On the other hand, it is shown how magnetic contributions can be introduced based on various microscopic model Hamiltonians (Hubbard model, Heisenberg model and beyond) in combination with DFT-computed parameters. As a result of the investigation we were able to indicate similarities between the treatment of chemical and magnetic degrees of freedom as well as the treatment within the calphad and DFT approaches. Potential synergy effects resulting from this overlap have been derived and alternative approaches have been suggested, in order to improve future thermodynamic modelling of lambda transitions.

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“…Here we describe our implementation of analytic BOPs in the software package BOPfox 10 . BOPfox has already been used in several publications 8,[11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26] and is being continuously extended and optimised. We point out similarities of TB/BOP calculations and computations carried out using other electronic structure methods, and discuss the peculiarities of analytic BOPs in detail.…”

Section: Introductionmentioning

confidence: 99%

BOPfox program for tight-binding and analytic bond-order potential calculations

Hammerschmidt

Seiser

Ford

et al. 2019

Computer Physics Communications

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Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs in the BOPfox program and library. We discuss the integration of the underlying non-magnetic, collinear-magnetic and noncollinear-magnetic tight-binding models that are evaluated by the analytic BOPs. We summarize the flow of an analytic BOP calculation including the determination of self-returning paths for computing the moments, the self-consistency cycle, the estimation of the band-width from the recursion coefficients, and the termination of the BOP expansion. We discuss the implementation of the calculations of forces, stresses and magnetic torques with analytic BOPs. We show the scaling of analytic BOP calculations with the number of atoms and moments, present options for speeding up the calculations and outline different concepts of parallelisation. In the appendix we compile the implemented equations of the analytic BOP methodology and comments on the implementation. This description should be relevant for other implementations and further developments of analytic bond-order potentials.arXiv:1803.07491v2 [physics.comp-ph]

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From electrons to materials

Cited by 5 publications

References 83 publications

Complexity analysis of simulations with analytic bond-order potentials

Complexity analysis of simulations with analytic bond-order potentials

Lambda transitions in materials science: Recent advances in CALPHAD and first‐principles modelling

BOPfox program for tight-binding and analytic bond-order potential calculations

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