Conditioning of quasi-Newton methods for function minimization

Shanno, David F.

doi:10.1090/s0025-5718-1970-0274029-x

Cited by 2,948 publications

(875 citation statements)

References 16 publications

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“…The potential derived was then applied to minimize the structures for the ferroelectric (room-temperature structure), the incommensurate (Quilinchini et al, 1990) (403±555 K) and paraelectric (Quilinchini et al, 1990) (high-temperature structure) forms. The minimization process carried out within GULP uses the NR/BFGS method (Murtagh & Sargent, 1970;Shanno, 1970;Broyden, 1970). In order to take the thermal expansion into account, the optimization procedure employed the Gibbs freeenergy-minimization method (Gale, 1998) Variation of elastic constants with temperature for KZC single crystals.…”

Section: Potential Derivation Methodologymentioning

confidence: 99%

Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations

et al. 2001

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An empirical ®tting procedure is applied to derive interatomic potential parameters for a model phase transition system, namely potassium tetrachlorozincate (K 2 ZnCl 4 ). The derived potential is found to reliably model the known crystallographic structure for the ferroelectric and paraelectric phases of this compound. Potential transferability is demonstrated by applying the parameters derived to the optimization of the known molecular structure for a similar inorganic system (rubidium tetrachlorozincate).

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Section: Potential Derivation Methodologymentioning

confidence: 99%

Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations

et al. 2001

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“…The PDBQT files were used as the input for the Autodock Vina version 1.1, which is more efficient and accurate than Autodock 4 to dock the various ligands to pMMO [26]. In Autodock Vina, the Iterated Local Search global optimizer algorithm was employed with the Shanno method [27] for local optimization. To obtain accurate results, we set the exhaustiveness equal to 1000.…”

Section: Docking Experimentsmentioning

confidence: 99%

Inactivation of the particulate methane monooxygenase (pMMO) in Methylococcus capsulatus (Bath) by acetylene

Pham

Lin

Vuong

et al. 2015

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

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Inactivation of the particulate methane monooxygenase (pMMO) in Methylococcus capsulatus (Bath) by acetylene, BBA -Proteins and Proteomics (2015), doi: 10.1016/j.bbapap.2015 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. experiments with two related alkynes: propyne (CH 3 CCH) and trifluoropropyne (CF 3 CCH). Finally, we discuss the implication of these findings to the location of the catalytic site in pMMO. A C C E P T E D M A N U S C R I P T ACCEPTED MANUSCRIPT

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“…This is especially relevant when boundary edges (caused by voids when forming the nanoscale phononic crystal) are introduced. The Broyden-Fletcher-Goldfarb-Shanno (BFGS) optimization method 40 is used for this purpose. Fig.…”

Section: A Primitive Cell: Structure and Lattice Dynamicsmentioning

confidence: 99%

Thermal characterization of nanoscale phononic crystals using supercell lattice dynamics

Davis

Hussein

2011

AIP Advances

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The concept of a phononic crystal can in principle be realized at the nanoscale whenever the conditions for coherent phonon transport exist. Under such conditions, the dispersion characteristics of both the constitutive material lattice (defined by a primitive cell) and the phononic crystal lattice (defined by a supercell) contribute to the value of the thermal conductivity. It is therefore necessary in this emerging class of phononic materials to treat the lattice dynamics at both periodicity levels. Here we demonstrate the utility of using supercell lattice dynamics to investigate the thermal transport behavior of three-dimensional nanoscale phononic crystals formed from silicon and cubic voids of vacuum. The periodicity of the voids follows a simple cubic arrangement with a lattice constant that is around an order of magnitude larger than that of the bulk crystalline silicon primitive cell. We consider an atomic-scale supercell which incorporates all the details of the silicon atomic locations and the void geometry. For this supercell, we compute the phonon band structure and subsequently predict the thermal conductivity following the Callaway-Holland model. Our findings dictate that for an analysis based on supercell lattice dynamics to be representative of the properties of the underlying lattice model, a minimum supercell size is needed along with a minimum wave vector sampling resolution. Below these minimum values, a thermal conductivity prediction of a bulk material based on a supercell will not adequately recover the value obtained based on a primitive cell. Furthermore, our results show that for the relatively small voids and void spacings we consider (where boundary scattering is dominant), dispersion at the phononic crystal unit cell level plays a noticeable role in determining the thermal conductivity

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Conditioning of quasi-Newton methods for function minimization

Cited by 2,948 publications

References 16 publications

Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations

Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations

Inactivation of the particulate methane monooxygenase (pMMO) in Methylococcus capsulatus (Bath) by acetylene

Thermal characterization of nanoscale phononic crystals using supercell lattice dynamics

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