Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

Payne, Mike C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D.

doi:10.1103/revmodphys.64.1045

Cited by 8,865 publications

(4,910 citation statements)

References 96 publications

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“…ELF calculations were carried out using the pseudopotential method with plane-wave-basis set based on the density-functional theory 51 . The electronic exchange correlation energy was treated under the local spin density approximation 52 .…”

Section: Magnetic Measurementsmentioning

confidence: 99%

Stable magnetostructural coupling with tunable magnetoresponsive effects in hexagonal ferromagnets

et al. 2012

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The magnetostructural coupling between the structural and the magnetic transition has a crucial role in magnetoresponsive effects in a martensitic-transition system. A combination of various magnetoresponsive effects based on this coupling may facilitate the multifunctional applications of a host material. Here we demonstrate the feasibility of obtaining a stable magnetostructural coupling over a broad temperature window from 350 to 70 K, in combination with tunable magnetoresponsive effects, in mnniGe:Fe alloys. The alloy exhibits a magneticfield-induced martensitic transition from paramagnetic austenite to ferromagnetic martensite. The results indicate that stable magnetostructural coupling is accessible in hexagonal phasetransition systems to attain the magnetoresponsive effects with broad tunability.

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Section: Magnetic Measurementsmentioning

confidence: 99%

Stable magnetostructural coupling with tunable magnetoresponsive effects in hexagonal ferromagnets

et al. 2012

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“…First-principles density functional theory calculations of the optimized structures and densities of states of a (10,10)-SWNT containing W, Re, and Os transition metal atoms and a (12,12)-SWNT containing an Os 55 -cluster have been performed using the CASTEP code. 18 The exchange and correlation interactions are described using generalized gradient approximation (GGA) parametrized by Perdew, Burke, and Ernzerhof (PBE), 19 and ultrasoft pseudopotentials are generated "on-the-fly". A plane wave basis set with the energy cutoff of 320 eV is used.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

Interactions and Reactions of Transition Metal Clusters with the Interior of Single-Walled Carbon Nanotubes Imaged at the Atomic Scale

et al. 2012

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Clusters of transition metals, W, Re, and Os, upon encapsulation within a single-walled carbon nanotube (SWNT) exhibit marked differences in their affinity and reactivity with the SWNT, as revealed by low-voltage aberration-corrected high-resolution transmission electron microscopy (AC-HRTEM). Activated by an 80 keV electron beam, W reacts only weakly with the SWNT, Re creates localized defects on the sidewall, and Os reacts readily causing extensive defect formation and constriction of the SWNT sidewall followed by total rupture of the tubular structure. AC-HRTEM imaging at the atomic level of structural transformations caused by metal−carbon bonding of π-and σ-character demonstrates what a crucial role these types of bonds have in governing the interactions between the transition metal clusters and the SWNT. The observed order of reactivity W < Re < Os is independent of the metal cluster size, shape, or orientation, and is related to the metal to nanotube bonding energy and the amount of electronic density transferred between metal and SWNT, both of which increase along the triad W, Re, Os, as predicted by firstprinciples density functional theory calculations. By selecting the appropriate energy of the electron beam, the metal−nanotube interactions can be controlled (activated or precluded). At an electron energy as low as 20 keV, no visible transformations in the nanotube in the vicinity of Os-clusters are observed. ■ INTRODUCTIONTransition metals (d-elements) form the largest block of the Periodic Table and offer the widest variety of magnetic, optical, catalytic, and other functional properties. The rich chemistry of transition metals when combined with the mechanical, electric, thermal, and chemical properties of carbon nanostructures, such as single-walled carbon nanotubes (SWNTs), may lead to the generation of new families of functional materials which harness the synergy of the resultant metal−nanocarbon interactions. Recent investigations of metal−SWNT heterostructures have opened new highly promising avenues for applications in catalysis, 1 hydrogen storage, 2 and electronic devices. 3 Therefore, the quest for complete understanding of the nature of bonding between carbon nanotubes and transition metals is becoming increasingly important as illustrated by a recent flurry of theoretical studies on interactions between transition metals and SWNTs. 4 However, experimental measurements are significantly impeded because of the typical polydispersity of nanotubes (i.e., SWNTs of different lengths, diameters and helicities are present in the same sample), the lack of their intrinsic solubility, and by ubiquitous impurities in SWNT samples (e.g., amorphous carbon, graphitic particles, residual metal catalyst). While conventional spectroscopic methods that integrate over larger volumes (e.g., XPS, Raman, etc.) can be applied for characterizing the bulk physicochemical properties, high-resolution transmission electron microscopy (HRTEM) is now rapidly becoming an excellent local-probe tool for study...

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“…[56][57][58][59] These simulations utilized the B3LYP hybrid density functional with double-zeta polarized-diffused 6-31+G(d,p) basis, as suggested from previous studies on similar systems. 52,54,55,[60][61][62][63][64][65][66] In addition, geometry optimizations and harmonic frequency calculations at the B3LYP level and post-Hartree Fock MP2 levels using triple-zeta 6-311++G(d,p) Gaussian basis were performed to confirm and benchmark results.…”

Section: Analysis Of Intramolecular Energy Transfer and Dynamicallmentioning

confidence: 99%

Experimental and Ab Initio Dynamical Investigations of the Kinetics and Intramolecular Energy Transfer Mechanisms for the OH + 1,3-Butadiene Reaction between 263 and 423 K at Low Pressure

et al. 2008

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The rate constants for the reaction of the OH radical with 1,3-butadiene and its deuterated isotopomer has been measured at 1-6 Torr total pressure over the temperature range of 263-423 K using the discharge flow system coupled with resonance fluorescence/laser-induced fluorescence detection of OH. The measured rate constants for the OH + 1,3-butadiene and OH + 1,3-butadiene-d 6 reactions at room temperature were found to be (6.98 ( 0.28) × 10 -11 and (6.94 ( 0.38) × 10 -11 cm 3 molecule -1 s -1 , respectively, in good agreement with previous measurements at higher pressures. An Arrhenius expression for this reaction was determined to be k 1 II (T) ) (7.23 ( 1.2) ×10 -11 exp [(664 ( 49)/T] cm 3 molecule -1 s -1 at 263-423 K. The reaction was found to be independent of pressure between 1 and 6 Torr and over the temperature range of 262-423 K, in contrast to previous results for the OH + isoprene reaction under similar conditions. To help interpret these results, ab initio molecular dynamics results are presented where the intramolecular energy redistribution is analyzed for the product adducts formed in the OH + isoprene and OH + butadiene reactions.

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Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients

Cited by 8,865 publications

References 96 publications

Stable magnetostructural coupling with tunable magnetoresponsive effects in hexagonal ferromagnets

Stable magnetostructural coupling with tunable magnetoresponsive effects in hexagonal ferromagnets

Interactions and Reactions of Transition Metal Clusters with the Interior of Single-Walled Carbon Nanotubes Imaged at the Atomic Scale

Experimental and Ab Initio Dynamical Investigations of the Kinetics and Intramolecular Energy Transfer Mechanisms for the OH + 1,3-Butadiene Reaction between 263 and 423 K at Low Pressure

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