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Sample search results for: ab-initio software vasp

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1 INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039
 

Summary:  environment for high-throughput ab initio. We developed special software to efficiently use free cycles... (VASP), which is one of the fastest, most stable and most complete packages available for ab initio... ) 296­301 doi:10.1088/0957-0233/16/1/039 High-throughput ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
2 Density Functional Theory applied to the solid state...
 

Summary:  ... VASP #12;II-DFT and VASP software About VASP-Vienna Ab-initio Software Package... Overview on VASP... software About VASP-Vienna Ab-initio Software Package... ...

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collection: Physics

 
3 LOBPCG for electronic structure calculations Andrew Knyazev, CU-Denver
 

Summary:  conjugate gradient (LOBPCG) method in the framework of ABINIT and Vienna Ab-initio Simulation Package (VASP... of Colorado at Denver The basics of ABINIT and VASP ABINIT and Vienna Ab-initio Simulation Package (VASP... / "Efficiency of ab-initio total energy ...

  

Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver

 

Collection: Mathematics

 
4 Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2
 

Summary:  . COMPUTATIONAL DETAILS The present results were obtained using the Vienna ab initio simulation package VASP Ref... principles, but is otherwise independent of the actual ab initio method. In our study again VASP was applied... VASP 225 126 58 159 ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
5 Requirement of a Vasodilator-stimulated Phosphoprotein Family Member for Cell Adhesion, the Formation of Filopodia, and
 

Summary:  expressing different levels of DdVASP. Cells were traced from the movies and analyzed using DIAS software... -stimulated phosphoprotein family of pro- teins (DdVASP) in Dictyostelium. Ddvasp null cells lack filopodia, whereas... targeting DdVASP to the plasma membrane with a myristoyl tag results in a ...

  

Source: Firtel, Richard A. - Division of Biological Sciences, University of California at San Diego

 

Collection: Biology and Medicine

 
6 Atomistic Simulations on Scalar and Vector Computers
 

Summary:  of VASP [3­5], the Vienna Ab-initio Simula- tion Package, on the NEC SX and compare it to the performance... Simulations with VASP The Vienna Ab-initio Simulation Package, VASP [3­5], is our main work horse for all ab-initio... basis set, Phys. Rev. B 54 (1996) ...

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
7 Ab Initio Insights on the Shapes of Platinum Nanocatalysts
 

Summary:  Ab Initio Insights on the Shapes of Platinum Nanocatalysts Roman V. Chepulskii and Stefano... catalytic activ- ity.9 Despite attempts of ab initio analysis,11,12 the observed variety of Pt nanoshapes... common shapes as well as the tetrahexahedron crys- tals are not addressed by ab ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
8 The electronic and magnetic structure of Fe-based bulk amorphous metals: An ab-initio approach
 

Summary:  simulation is carried out using the Vienna Ab-initio Simulation Program (VASP) [14], a software package... The electronic and magnetic structure of Fe-based bulk amorphous metals: An ab-initio approach Yang... by ab-initio molecular dynamics simulation. The equilibrium atomic volume and ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
9 Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad
 

Summary:  on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... presently afforded within CALPHAD. Hence, in a second part, the links that ...

  

Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST)

 

Collection: Materials Science

 
10 Ena/VASP proteins have an Anti-Capping Independent Function in Filopodia Derek A. Applewhite*, Melanie Barzik
 

Summary:  Ena/VASP proteins have an Anti-Capping Independent Function in Filopodia Formation. Derek A... , wound healing and metastasis. The Ena/VASP family of proteins has emerged as key to filopodia formation... system in combination with siRNA depletion of Capping Protein (CP), we determined that Ena/VASP proteins

  

Source: Plotkin, Joshua B. - Department of Biology, University of Pennsylvania

 

Collection: Biology and Medicine

 
11 Atomistic Simulations on Scalar and Vector Computers
 

Summary:  of VASP [3--5], the Vienna Ab­initio Simula­ tion Package, on the NEC SX and compare it to the performance... Simulations with VASP The Vienna Ab­initio Simulation Package, VASP [3--5], is our main work horse for all ab­initio... Ab­initio ...

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
12 Computer Physics Communications 182 (2011) 20092012 Contents lists available at ScienceDirect
 

Summary:  of these calculations were performed using the ab- initio total-energy and molecular-dynamics program VASP (Vienna ab-initio... and angles. We used our AViz software to draw differently coordinated atoms and dif- ferent bond lengths... chosen to use VASP [20,21] to ...

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collection: Physics

 
13 Simulation and Visualization of Nanodiamond and Nanographite
 

Summary:  performed using the ab- initio total-energy and molecular-dynamics program VASP (Vienna ab-initio simulation... information such as number of neighbours, bond lengths and angles. We used our AViz software to draw... is shown. For our periodically bounded samples, we have chosen to use ...

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collection: Physics

 
14 AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES
 

Summary:  AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES M. SUGIHARA1 , H. MEYER2 , P... , Austria We have performed ab initio total energy calculations and molecular-dynamics sim- ulations of dye... . The behavior of trimethine, [C7H15N2]+, in water has also been simulated. 1 Introduction The ...

  

Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group

 

Collection: Physics

 
15 letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com
 

Summary:  .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X is achievable for S. If we can obtain ...

  

Source: Price, G. David - Department Earth Sciences, University College London

 

Collection: Materials Science ; Geosciences

 
16 A DFT nanostructure calculation Lin-Wang Wang
 

Summary:  processors/times (for one typical project): (1) VASP: 2000 processors, 100 hours for ab initio MD (2) Petot... initio MD simulations (2) Ab initio atomic relaxations for many different configurations, for ~1000 atom... in 2009: ~ 1 M hours Total number of users: ~ 7 ...

  

Source: Pint, Bruce A. - Materials Science & Technology Division, Oak Ridge National Laboratory

 

Collection: Materials Science

 
17 ATAT -A software toolkit for modeling coupled
 

Summary:  .out str.out force.out force.out force.out force.out lat.in vasp.wrap maps -d run ab initio code fitsvsl -d... fitsvsl -f run ab initio code slsprings.out strnames.in eci.out clusters.out gs.out maps.log Perturbations... ;Example of input files Simple lattice input file Simple ...

  

Source: van de Walle, Axel - Department of Materials Science and Engineering, Northwestern University

 

Collection: Materials Science

 
18 AB-INITIO STUDY OF STRUCTURE AND DYNAMICAL
 

Summary:  of the Vienna Ab Initio Simulation Package (VASP) (Kresse and Futhm¨uller, 1996) which is designed to perform ab... Initio Simulation Package (VASP) (Kresse and Futhm¨uller, 1996) which has been designed for ab-initio... ...

  

Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group

 

Collection: Physics

 
19 PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys
 

Summary:  Sn, MgSr, MgTa , MgTc, MgTi , MgV , MgW , MgY, MgZn, and MgZr ( = systems in which the ab initio method... or unreliable exper- imental data sets. First-principles (ab initio) methods provide a powerful tool... . Ab initio methods have long been recognized as a viable ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University; Hart, Gus - Department of Physics and Astronomy, Brigham Young University

 

Collection: Materials Science

 
20 AFLOW V 30250 * Aflow STEFANO CURTAROLO -Duke University 2003-2011 *
 

Summary:  ******************************************************************************** * * * Aflow STEFANO CURTAROLO - Duke University 2003-2011 * * High-Throughput ab-initio Computing Project... With this option, aflow starts a number of concurrent runs equal to the maximun numbers of processors. --generate_aflowin_from_vasp... : there is no check for ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science


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21 Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b
 

Summary:  of the low temperature thermodynamics of alloys. Ab initio methods have long been recognized as a vi- able... systems reported here with one or more stable ab initio compounds. The remainder of the paper progresses... as follows. Af- ter a discussion of the HT methodology and library, sys- tems without ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
22 JCB: Article The Rockefeller University Press $30.00
 

Summary:  @mullinslab.ucsf.edu Abbreviations used in this paper: Ena/VASP, Enabled/vasodilator-stimulated phosphoprotein; FAB, filamentous... /vasodilator-stimulated phosphoprotein (Ena/VASP) family of proteins. The first member of this family to be described was VASP, a human... ; Lanier et al., 1999). The Ena/VASP ...

  

Source: Mullins, Dyche - Department of Cellular and Molecular Pharmacology, University of California at San Francisco

 

Collection: Biology and Medicine

 
23 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary:  Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
24 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary:  Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ...

  

Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science

 
25 INSTITUT NEEL Grenoble Proposition de stage Master 2 -Anne universitaire 2010-2011
 

Summary:  calculs ab initio et liaisons fortes. Les calculs seront réalisés avec le code (existant) VASP sur des... . Formation / Compétences : la formation aux calculs ab initio sera faite en cours de stage. Cependant, ce

  

Source: Canet, Léonie - Laboratoire de Physique et Modélisation des Milieux Condensés, Université Joseph Fourier

 

Collection: Physics

 
26 Ab initio study of ground-state properties of the Laves-phase compound ZrMn2 Xing-Qiu Chen,1 W. Wolf,2 R. Podloucky,1 P. Rogl,1 and M. Marsman3
 

Summary:  Ab initio study of ground-state properties of the Laves-phase compound ZrMn2 Xing-Qiu Chen,1 W... 15 April 2005; published 25 August 2005 By an ab initio density functional approach the structural... initio simu- lation package VASP for ZrMn2 at low temperatures18 we ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
27 Molecular Microbiology (2003) 49(5), 13611375 doi:10.1046/j.1365-2958.2003.03639.x 2003 Blackwell Publishing Ltd
 

Summary:  Tab software). A B #12;Ena/VASP control persistence of Listeria motility 1365 © 2003 Blackwell Publishing Ltd... Publishing Ltd, 200349513611375Original ArticleEna/VASP control persistence of Listeria motilityV. Auerbuch... 643 3925; Fax (+1) 510 643 6791. Ena/VASP proteins contribute to Listeria ...

  

Source: Theriot, Julie - Departments of Biochemistry & Microbiology and Immunology, Stanford University

 

Collection: Biology and Medicine

 
28 Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2
 

Summary:  Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 , Don... of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... . For this we have initiated the following plan: atomistic force fields will be developed to mimic ab-initio

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
29 Linearly Scaling 3D Fragment Method for Large-Scale Electronic Structure Calculations
 

Summary:  -dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based... thousands to tens of thousands of atoms that can be accurately simulated only by ab initio self... . The above questions can be answered by ab initio ...

  

Source: Bailey, David H. - National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory; Lee, Jason R. - Data Intensive Distributed Computing Group, Distributed Systems Department, National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory

 

Collection: Computer Technologies and Information Sciences

 
30 Ferroelectrics, 305: 167172, 2004 Copyright C Taylor & Francis Inc.
 

Summary:  . The ab-initio simulations, which were carried out with the VASP code [14], could span a time interval... ) and ab-initio MD (right half), for a small sample of one supertile hexagon. Shown is the projection... hexagons (100 atoms) both with ab-initio MD and with classical MD, under precisely the same ...

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
31 Transitionmetal interactions in aluminumrich intermetallics Ibrahim AlLehyani a;b and Mike Widom a
 

Summary:  ab­initio total­ 1 #12; energy calculations using VASP for an AlCoNi compound in a particular qua... , such full ab­initio methods are computationally demanding [3], usu­ ally limited to systems of less than... and potentially greater physical insight as compared with a full ab­initio approach. Many ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
32 Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania;b and Mike Widoma
 

Summary:  performed numerical ab-initio total- 1 #12;energy calculations using VASP for an AlCoNi compound... cation, such full ab-initio methods are computationally demanding 3 , usu- ally limited to systems... simplicity and potentially greater physical insight as compared with a full ab-initio approach. Many ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
33 Calculated Effect of Alloy Additions on the Saturation Magnetization of Fe0.80B0.20 D. M. C. Nicholson1
 

Summary:  with periodic boundary conditions. The structures are generated using the Vienna ab-initio simulation program... configuration. Calculations were performed at 'medium' precision in the terminology of the VASP software; one "K... (VASP) [1], a pseudo potential based molecular dynamics code, to obtain the ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
34 Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania,band Mike Widoma
 

Summary:  * *ructure- specific interatomic potentials. We have performed numerical ab-initio t* *otal... the electron de* *nsity. Even with this simplification, such full ab-initio methods are computationally... * *ially greater physical insight as compared with a full ab-initio approach. Many physical systems

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
35 PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches
 

Summary:  run ab initio total-energy calculations for these snapshots using the VASP package.26,27 We employ... PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
36 Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyani,1,2
 

Summary:  were calculated using VASP Vienna ab initio simulation package .25 VASP calculates total energies... numerical ab initio total-energy calculations using the Vienna ab initio simulation package for an Al... in a potential that ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
37 Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations
 

Summary:  Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded... a traditional scheme. Excellent agreement is observed between ab initio, TB, and EAM results for the energies... - neous shear deformation or certain phonon modes.1,2 For ex- ample, it was found by ...

  

Source: Complex Systems Theory Preprint/Reprint Server; Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University

 

Collection: Materials Science

 
38 VASP involvement in force-mediated adherens junction strengthening Anita S. Kris a
 

Summary:  VASP involvement in force-mediated adherens junction strengthening Anita S. Kris a , Roger D. Kamm... junction Adhesion strengthening Actin VE-cadherin Ena/VASP a b s t r a c t Strengthening of cell... application of high force. Cells treated with cytochalasin D or lacking Ena/VASP activity show similar levels

  

Source: Kamm, Roger D. - Department of Mechanical Engineering & Biological Engineering, Massachusetts Institute of Technology (MIT)

 

Collection: Engineering

 
39 IBMM 2010 Montral, August 22-27, 2010 Simulation of Ion Implantation into Nuclear Materials and Comparison with Experiment
 

Summary:  (or ab initio calculated) values such as lattice constants, cohesive energies, or elastic constants... developed based on a force-matching method data from ab initio calculations or were fitted to existing... by the force matching method applied to a dataset of energies and forces from ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
40 Transitionmetal interactions in aluminumrich intermetallics Ibrahim AlLehyani a;b and Mike Widom a
 

Summary:  this end, we have performed numerical ab­initio total­energy calculations using VASP (Vienna Ab Initio... and \DeltaE 3 were calculated using VASP (Vienna Ab Initio Simulation Package) [25]. VASP calculates total... upon ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics


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41 Our reference: COMPHY 4314 P-authorquery-v7 AUTHOR QUERY FORM
 

Summary:  -dynamics program VASP (Vienna ab-initio simulation program) developed at the Institut für Mate- rialphysik... - tality. Some of these calculations were performed using the ab- initio total-energy and molecular... and angles. We used our AViz software to draw differently coordinated atoms ...

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collection: Physics

 
42 Emergence of Large-Scale Cell Morphology and Movement from Local Actin Filament
 

Summary:  /vasodilator-stimulated phosphoprotein (Ena/VASP), affects the migration and morphology of epithelial fish keratocytes. Keratocytes... -edged canoe keratocyte morphology correlated with enrichment of Ena/VASP at the leading edge, we mislocalized... and overexpressed Ena/VASP proteins and found that this led to changes in the ...

  

Source: Mogilner, Alex - Department of Mathematics, University of California, Davis

 

Collection: Mathematics

 
43 Automating first-principles phase diagram calculations
 

Summary:  expansion construction MAPS Monte Carlo Simulations Emc2 (MIT Ab-initio Phase Stability Code) (Easy Monte... Carlo Code) Lattice geometry Ab-initio code parameters Ab-initio code Thermodynamic quantities Phase... states Array of processors MAPS Lattice geometry Ab-initio code parameters Alloy theory "Engine" ...

  

Source: van de Walle, Axel - Department of Materials Science and Engineering, Northwestern University

 

Collection: Materials Science

 
44 The Alloy-Theoretic Automated Toolkit (ATAT): A User Guide Axel van de Walle
 

Summary:  " machines) only need to have VASP (or any other ab-initio code). Before you start, you must first make sure... (ECI) Ab-initio code ex: VASP 5.3.1 Input files The maps code needs two input files: one that specifies... .1 Collaborators The MAPS3 (MIT Ab-initio Phase Stability) code, which ...

  

Source: van de Walle, Axel - Department of Materials Science and Engineering, Northwestern University

 

Collection: Materials Science

 
45 CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear
 

Summary:  . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , January 2000.66666 Figure 2 compares our ab ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
46 Ab initio study of the structural stability of TiSi2 compounds Laboratoire de Thermodynamique et Physico-Chimie Mtallurgiques, BP 75,
 

Summary:  Ab initio study of the structural stability of TiSi2 compounds C. Colinet Laboratoire de... structural properties of TiSi2 we calculated by means of an ab initio density functional approach the total... on these open problems, we per- formed a series of ab initio ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
47 Computational Nanomechanics of Materials Wing Kam Liu*
 

Summary:  theory; as an example, we mention the VASP (Vienna Ab initio Simulation Package) code, which... and Wang [70]. The VASP code has also been used for the recent ab initio calculations of the ideal tensile... of materials' mechanical behaviors. Consequently, quantum ...

  

Source: Qian, Dong - Department of Mechanical, Industrial and Nuclear Engineering, University of Cincinnati

 

Collection: Engineering

 
48 Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania,band Mike Widoma
 

Summary:  ab-initio total-energy calculations using VASP (Vienna Ab Initio Simulation Package) for an Al... . Full ab initio values for the energy changes E1, E2 and E3 were calculate* *d using VASP (Vienna... Ab ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
49 Cell, Vol. 109, 509521, May 17, 2002, Copyright 2002 by Cell Press Antagonism between Ena/VASP Proteins
 

Summary:  Cell, Vol. 109, 509­521, May 17, 2002, Copyright 2002 by Cell Press Antagonism between Ena/VASP... containing the consensus sequence D/E FPPPPXD/E (abbreviated as "FPPPP") that recruit Ena/VASP proteins... of Medicine Under certain conditions in vitro, Ena/VASP proteins can Department of Cell and Molecular Biology

  

Source: Chin-Sang, Ian - Department of Biology, Queen's University (Kingston)

 

Collection: Biology and Medicine

 
50 Introduction and overview Scientific reports on the research fields
 

Summary:  structure and total energy calcula- tions: The Vienna ab-initio simulation package VASP . . . . . . 7 1... , and between the time covered by even longest possible ab-initio molecular dynamics runs and the characteristic... application oriented projects: ab- initio approaches to ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
51 Recent Developments in ab initio Thermodynamics
 

Summary:  Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... Chem 77: 871­879, 2000 Key words: ab initio; free ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
52 Transitionmetal interactions in aluminumrich intermetallics Ibrahim AlLehyani a;b and Mike Widom a
 

Summary:  this end, we have performed numerical ab­initio total­energy calculations using VASP (Vienna Ab Initio... and \DeltaE 3 were calculated using VASP (Vienna Ab Initio Simulation Package) [25]. VASP calculates total... upon ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
53 Coarse-Graining and Data Mining Approaches to the Prediction of Structures and their Dynamics
 

Summary:  of ab-initio calculated information, and demonstrate that this can be developed into a tool for crystal... structure prediction. In addition, we analyze the ab-initio results and prediction for a large number... stability prediction from ab-initio energies . . . . . . . . 41 2.2.1 Low Temperature approximation: convex

  

Source: Ceder, Gerbrand - Department of Materials Science and Engineering, Massachusetts Institute of Technology (MIT); Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Energy Storage, Conversion and Utilization ; Materials Science

 
54 The Alloy-Theoretic Automated Toolkit (ATAT): A User Guide Axel van de Walle
 

Summary:  to have VASP (or any other ab-initio code). Before you start, you must first make sure... (MIT Ab-initio Phase Stability) code, which automatically constructs * *a cluster expansion from... structures to be added at all times 1.66: unit cell in 'symmetric' form, ready for ab-initio codes

  

Source: van de Walle, Axel - Department of Materials Science and Engineering, Northwestern University

 

Collection: Materials Science

 
55 Neuron, Vol. 42, 3749, April 8, 2004, Copyright 2004 by Cell Press Critical Role of Ena/VASP Proteins
 

Summary:  Neuron, Vol. 42, 37­49, April 8, 2004, Copyright 2004 by Cell Press Critical Role of Ena/VASP... both in axon guidance and actin filament dynamics is the Ena/VASP protein family (Lanier et al., 1999... ., 2002). Summary There are three related Ena/VASP proteins in verte- brates: Mena, EVL, and VASP (Gertler

  

Source: Kalil, Ronald E. - Neuroscience Training Program & W.M. Keck Laboratory for Biological Imaging, University of Wisconsin at Madison

 

Collection: Biology and Medicine

 
56 DYNAMICAL PROPERTIES OF Ni 2 MnGa DETERMINED FROM
 

Summary:  ), q/q max = (1/2, 1/2, 0), q/q max = (3/4, 3/4, 0). The Vienna Ab­initio Simulation Package (VASP... investigations on Ni 2 MnGa by using state­of­ the­art ab­initio methods. Ni 2 MnGa is ferromagnetic at room... of the martensite can be induced by external pressure. Ab­initio total­energy ...

  

Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group

 

Collection: Physics

 
57 Things to do, July (7), 2011 TRAVEL: do report for mosad?-get visa for russia, sort out forms and tickets
 

Summary:  SOFTWARE: VASP(nano/VASP)and GAMESS(ongoing.html) VASP installed on NANCO GAMESS -install- solve VASP

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collection: Physics

 
58 First-principles phase diagram calculations for the HfCTiC, ZrCTiC, and HfCZrC solid O. Adjaoud,1,*,
 

Summary:  - tronic structure calculations were performed with the Vienna ab initio simulation program VASP ,41 using... the ATAT pack- age with ab initio total-energy calculations. We look in detail at the extent of miscibility... the ab initio computations ...

  

Source: Steinle-Neumann, Gerd - Bayerisches Geoinstitut, Universität Bayreuth

 

Collection: Geosciences

 
59 STM3: a chemistry visualization platform Mario Valle*
 

Summary:  ­320. http://www.scripps.edu/~sanner/html/ msms_home.html [20] Churakov, S. V.; Wunder, B.: Ab initio study... . To support CSCS research users we built STM3, a software platform on which advanced chemistry visualization... are PDB [11], Gaussian Cube, SHEL-X [13], VASP [14] and less common ones like GAMESS, ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

 
60 Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania,band Mike Widoma
 

Summary:  . Towards this end, we have performed numerical ab-initio total-energy calculations using VASP (Vienna... . Full ab initio values for the energy changes E1, E2 and E3 were calculate* *d using VASP (Vienna... Ab Initio Simulation ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics


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61 Journal of Alloys and Compounds 509 (2011) 560567 Contents lists available at ScienceDirect
 

Summary:  ] generalized gradient approxi- mation. Depending on our needs, we used the Vienna ab initio Simulation Package... ) 135503. [2] D. Morgan, G. Ceder, S. Curtarolo, High-throughput and data mining with ab initio methods... . Kresse, J. Hafner, Ab initio molecular ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
62 Author's personal copy Journal of Alloys and Compounds 509 (2011) 560567
 

Summary:  ] generalized gradient approxi- mation. Depending on our needs, we used the Vienna ab initio Simulation Package... . Curtarolo, High-throughput and data mining with ab initio methods, Meas. Sci. Technol. 16 (1) (2005) 296... approximation made simple, Phys. Rev. Lett. 77 (18) (1996) 3865­3868. [33] G. Kresse, ...

  

Source: Hart, Gus - Department of Physics and Astronomy, Brigham Young University

 

Collection: Materials Science

 
63 GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at
 

Summary:  , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ab initio calcula- tion of the free energy of liquids... under Earth's core conditions, which earlier static ab initio ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
64 The universal interface for testing atomistic potentials
 

Summary:  configuration files, and output files of · classical MD code implementing MEAM (LAMMPS) · ab-initio code (VASP... with other interatomic potentials and ab-initio methods Bohumir Jelinek, CAVS, Mississippi State University... A tool applicable to quickly evaluate basic properties from classical interatomic potentials and ...

  

Source: Mississippi State University, Center for Advanced Vehicular Systems (CAVS)

 

Collection: Engineering

 
65 Geometry optimization of periodic systems using internal coordinates Toms Buckoa
 

Summary:  optimization engine GADGET is checked against the "native" Vienna ab initio simulation package VASP optimizer... crystal. The calculations used energies and forces from the ab initio density functional theory plane wave... optimizations are helpful and even necessary in most of the ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
66 ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF
 

Summary:  general ab initio point of view the interactions between the atoms at the local scale and the inherent... the density functional theory [4], one of the most successful ab initio methods able to deal with transition... elements in a tractable way. More technical details on our ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
67 hal-00187773,version1-15Nov2007 First-principles study of lithium-doped carbon clathrates under pressure
 

Summary:  in a diamond anvil cell. II. COMPUTATIONAL DETAILS Our ab initio calculations were performed with the VASP code... ab initio package, for more information please see http://www.cms.mpi.univie.ac.at/vasp. 19 P. E. Bl... new informations concerning their synthesis. ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
68 Principles of Computational Chemistry Dr. Stacey Wetmore
 

Summary:  and properties of molecules. The theory behind techniques based on ab initio and density functional theory... . Laboratory assignments will use sophisticated computational chemistry software packages, such as Gaussian 03

  

Source: Seldin, Jonathan P. - Department of Mathematics and Computer Science, University of Lethbridge

 

Collection: Mathematics

 
69 Two-band model of -prime phase formation in Fe-Cr. Par Olsson1
 

Summary:  (Potential B). VASP ab initio data are provided as reference. In the VASP calculation, PAW pseudopotentials... dependence of the formation energy calculated ab initio. III. POTENTIALS FOR FE AND CR The pair interaction... provides values for self- interstitial ...

  

Source: Nordlund, Kai - Accelerator Laboratory, University of Helsinki

 

Collection: Physics

 
70 Nanoscience on High Performance Computers: From Methods to Codes to Applications
 

Summary:  , surface effects and no dislocations #12;Computational challenges (larger nanostructures) ·Ab initio method... ) method Ab initio Method ·Effective mass method Challenge for computational nanoscience. Ab initio... elements and reliability New methodology and ...

  

Source: Lawrence Berkeley National Laboratory, Computational Research Division, Distributed Systems Department, Data Intensive Distributed Computing Group

 

Collection: Computer Technologies and Information Sciences

 
71 Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes
 

Summary:  Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional theory (DFT) based ab initio modeling is used to explore the stability and work function of Bax... be calculated easily using ab initio calculations and fitting ...

  

Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
72 Relation between thermal expansion and interstitial formation energy in pure Fe and Cr
 

Summary:  is made with experiment, VASP ab initio calculations made by us in the PAW approximation, and Mendelev... repro- duce elastic constants measured at 0K and recent ab initio data for vacancy formation energies... to reproduce the number of d-band electrons calculated with the ...

  

Source: Haviland, David - Department of Physics, Royal Institute of Technology, Sweden; Royal Institute of Technology (Sweden), Department of Physics, Reactor Physics Program

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
73 Transparent dense sodium Yanming Ma1,2
 

Summary:  , which were unbiased by prior knowledge and based on global optimization using the ab initio evolutionary... National Laboratory, USA. The evolutionary structure search used DFT for ab initio structure calculations... structures of lithium, potassium, rubidium predicted by ab ...

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook

 

Collection: Materials Science ; Physics

 
74 VASP Governs Actin Dynamics by Modulating Filament Anchoring Lea Trichet, Otger Campa`s, Cecile Sykes, and Julie Plastino
 

Summary:  VASP Governs Actin Dynamics by Modulating Filament Anchoring Le´a Trichet, Otger Campa`s, Ce... /vasodilator-stimulated phosphoprotein (Ena/VASP) family of proteins, which localize to dynamic actin structures in the cell. Here we... study VASP-mediated actin-related proteins 2/3 (Arp2/3) complex- dependent actin dynamics using

  

Source: Campàs, Otger - School of Engineering and Applied Sciences, Harvard University

 

Collection: Biology and Medicine ; Physics

 
75 Research: A typical thermal barrier coating consists of two layers over the substrate: 1) a ceramic top coat to
 

Summary:  the generalized gradient approximation. The calculations have been carried out using the Vienna Ab Initio... Simulation Package (VASP) and the Projector Augmented Wave (PAW) code. VASP permits the use of ultrasoft... . References: 1] VASP: G. Kresse and J. Hafner, Phys. Rev B 47, 558 ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
76 The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price
 

Summary:  presented here have been performed using VASP (Vienna ab initio simu- lation package). In VASP... The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J... The ab initio simulation of the ...

  

Source: Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences

 
77 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  work was done with the Vienna Ab-initio Simulation Package (VASP) code19 which is extremely robust... ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, M. J... temperatures. Here we used ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
78 Service de Recherches de Mtallurgie Physique prsente pour obtenir le grade de
 

Summary:  . . . Quant au potentiel immergé, ab initio prend un sens nouveau ! . . . chose promise . . . merci aussi à... 'alliage Fe­Cr volumique : calculs ab initio antérieurs . . . 36 2.2.1 L'impureté Cr substitutionnelle dans Fe... 'alliage : état de l'art ab initio . . ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
79 Electronic structure calculations of hexagonal and cubic phases S. D. Willoughby,a)
 

Summary:  and total energies were obtained with the Vienna ab initio Simulation Package VASP ,7 using the pro- jector... 2002 . 7 G. Kresse and J. Furthmuller, Vienna ab initio Simulation Package 2001 , http://cms.mpi.univie.ac.at/vasp... reported can not be attributed to ...

  

Source: Laughlin, David E. - Department of Materials Science and Engineering, Carnegie Mellon University

 

Collection: Materials Science

 
80 Electronic structure calculations of hexagonal and cubic phases S. D. Willoughby,a)
 

Summary:  with the Vienna ab initio Simulation Package VASP ,7 using the pro- jector augmented wave all-electron potentials8... reported can not be attributed to macroscopic anisotropic strain.6 We have performed ab initio calculations... made use of two ab ...

  

Source: McHenry, Michael E. - Department of Materials Science and Engineering, Carnegie Mellon University

 

Collection: Materials Science


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81 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  presented here have been performed using VASP (Vienna ab initio simu- lation package). In VASP... 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core By D. A l f µe1;2 , M. J... : Earth's core; iron; ab initio; ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
82 First principles phase diagram calculations for the wurtzitestructure systems AlN--GaN, GaN--InN, and AlN--InN
 

Summary:  # are Al, Ga, or In. All electronic structure calculations were performed with the Vienna ab initio... steps of the FPPD calculations were per­ formed with the ATAT software package. 19#b#--19#d# First, VASP... . RESULTS AND DISCUSSION Figures 1 depict the databases of 0 K ab ...

  

Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST)

 

Collection: Materials Science

 
83 The Mn effect on magnetic structure of FeMn-B amorphous metals , D.M.C. Nicholson2
 

Summary:  ) method for supercell samples generated by ab initio molecular dynamics simulation using the Vienna Ab-initio... of the Fe0.8-xMnxB0.2 alloys using ab initio electronic structure calculation techniques. We determined... movement during the quenching process is determined by molecular ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
84 Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
 

Summary:  . All ab-initio calculations in this work are carried out with VASP [5­7], using the Projector Augmented... by ab-initio simulations. Keywords: Diffusion; Molecular dynamics simulation; Quasicrystals 1... energies, stresses and forces on individual atoms are calculated by quantum-mechanical ab-initio methods

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
85 Multilayer relaxation and search for ferromagnetic order at the (100) surface of bulk paramagnetic vanadium
 

Summary:  experiments and in relation to the predictive accuracy of ab initio calculations that explore the surface... of vanadium as a venue for testing the predictive accuracy of ab initio calculations.6­13 A prior 1986... of surface magnetic moments and multilayer relaxation for V 100 predicted based on various ...

  

Source: Erskine, James L. - Department of Physics, University of Texas at Austin

 

Collection: Materials Science ; Physics

 
86 Localization of Dirac electrons by Moire patterns in graphene bilayers Guy Trambly de Laissardi`ere,1,
 

Summary:  up to 15000 atoms or even more. Ab initio calculations are performed with the code VASP [24... bilayers. Ab initio and tight-binding approaches are combined and show that the spatially periodic coupling... from ab initio calculations and from ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
87 Detection and Visualization of Anomalous Structures in Molecular Dynamics Simulation Data
 

Summary:  . VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) through... . We examine datasets generated from ab-initio simulations of atom systems. The data has both... simulation exercise based on ab- initio calculations for various systems. The data is composed ...

  

Source: Wilkins, John - Department of Physics, Ohio State University

 

Collection: Materials Science ; Physics

 
88 Science outcomes from the use of Grid tools in the eMinerals Stephen Wells1
 

Summary:  independent simulations are run in parallel. Ab-initio quantum approaches, meanwhile, are capable of handling... at surfaces, and magnetically ordered systems. When mineral structures are complex or not well known, ab-initio... of a problem with both classical and ab-initio techniques. Realistic simulations require a very high ...

  

Source: Dove, Martin - Department of Earth Sciences, University of Cambridge

 

Collection: Materials Science ; Geosciences

 
89 Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects A. Hermann,1
 

Summary:  ] as implemented in the Vienna ab initio simulation package (VASP) [22,23]. Computational details are similar... to Ref. [24]. Ab initio MD simulations are performed within VASP, using a 64 molecule unit cell at T 298... results support the conventional fourfold ...

  

Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science

 
90 ASSESSMENT OF THE PERFORMANCE OF SEVERAL DENSITY FUNCTIONALS
 

Summary:  /76/1234 =t #12;11 III- Our work motivations A- Theoretical considerations on some software Ab initio... and it could be interesting to say few words about. The Vienna Ab initio Simulation Package, or VASP [17... properties, namely, composition and structure. To ...

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collection: Physics

 
91 Predicted elastic properties of the hydrous D Phase at mantle pressures: Implications for the seismic anisotropy of subducted slabs near 670 km
 

Summary:  could influence buoyancy of the hydrated `stagnant' slabs. Keywords: D phase, ab initio ; elastic... models. #12;2.2 Ab initio computations The elastic calculation and interpretation scheme... of the core electron density for calculated ab initio potentials. This ...

  

Source: Demouchy, Sylvie - Department of Geosciences, Université Montpellier II

 

Collection: Materials Science

 
92 First Principles Phase Diagram Calculations for the System NaNbO3-KNbO3: can spinodal decomposition generate relaxor
 

Summary:  with the Vienna ab initio simulation program (VASP, version 44521,22 ) using ultrasoft Vanderbilt type plane... : 11169 (1996); cf. http://tph.tuwien.ac.at/ vasp/guide/vasp.html. 22 Reference to specific software... sites. The ECI are obtained by fitting a set of VASP ...

  

Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST)

 

Collection: Materials Science

 
93 DETERMINATION OF MELTING OF WATER CLUSTERS USING
 

Summary:  was calculated with both DFTB and high level ab-initio simulation package (VASP) (Kresse and Futhm¨uller, 1996... with the highly developed ab-initio simulation package, (VASP). Both the DFTB and the VASP predict the minimum O... and the high level ab-initio ...

  

Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group

 

Collection: Physics

 
94 Journal of the Earth Simulator, Volume 7, March 2007, 1721 First-principles Calculation on Screw Dislocation Core Properties in
 

Summary:  to deter- mine the core structure of dislocations. We use the Vienna ab initio Simulation Package [6] (VASP... of Woodward and Rao [2]. 5. Conclusion We have implemented the VASP (Vienna ab-initio simulation package) code... . Woodward, and S. I. Rao, Ab-initio ...

  

Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science ; Physics

 
95 UNIVERSIDAD DE SANTIAGO DE CHILE FACULTAD DE CIENCIA
 

Summary:  MOLDY 91 D. Simulaci´on ab-initio mediante VASP 93 E. El paquete de Visualizaci´on DVP 97 E.1. Caracter... ´amica Molecular . . . . . . . . . . . . . 31 2.4.3. M´etodo de Din´amica Molecular ab initio . . . . . . . . 32 2... . . . . . . . . . . . . . . . . . . 67 4.5. Simulaci´on ab ...

  

Source: Vargas, Patricio - Departamento de Física, Universidad Técnica Federico Santa María

 

Collection: Materials Science

 
96 Ordered phases in ruthenium binary alloys from high-throughput first principles calculations
 

Summary:  Ru, ReRu, RhRu, RuSc, RuTa, RuTc, RuTi, RuV, RuW, RuY, RuZn, RuZr ( = systems in which the ab initio... -ruthenium alloys are used in jewelry and luxury items, of which a famous example is fountain pen nibs. Ab initio... RuAl alloys was modelled by ab initio methods ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
97 Motif based Hessian matrix for ab initio geometry optimization of nanostructures
 

Summary:  Motif based Hessian matrix for ab initio geometry optimization of nanostructures Zhengji Zhao, Lin... of the nanosystem, can be used to accelerate ab initio atomic relaxations with speedups of 2 to 4 depending... #12;Atomic position relaxation is one of the most widely used features of a first principles ...

  

Source: Meza, Juan C. - Computational Research Division, Lawrence Berkeley National Laboratory

 

Collection: Computer Technologies and Information Sciences

 
98 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ab initio calculations of the melting... between the reference and ab initio systems. To illustrate the ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
99 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 055401 (8pp) doi:10.1088/0953-8984/22/5/055401
 

Summary:  of the VASP data is not unique and could lead Table 2. MEAM and ab initio (DFT/LDA) predictions of impurity... 075008 [29] The Vienna Ab Initio Simulation Package (VASP) http://cms. mpi/univie.ac.at/vasp/ [30... be based on empirical potential ...

  

Source: Cai, Wei - Department of Mechanical Engineering, Stanford University

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
100 Pentagonal puckering in a sheet of amorphous graphene
 

Summary:  ), and Vienna ab-initio simulation package (VASP) [9], with pseudopotentials, plane-wave basis and LDA. We... , tight-binding and ab initio methods are two widely used tools. Reich et al. [3] have compared the result... of tight binding with ab initio. Nowadays, two of ...

  

Source: Thorpe, Michael - Department of Physics and Astronomy, Arizona State University

 

Collection: Physics ; Biology and Medicine


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