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Sample search results for: ab initio dft

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1 Announcing the Fourth OF-DFT Symposium at Pacifichem 2010 in the Topic Area of Physical, Theoretical & Computational, on Dec. 19-20.
 

Summary:  becomes a main-stream ab initio simulation method. For the fourth time, mathematicians, functional... Announcing the Fourth OF-DFT Symposium at Pacifichem 2010 in the Topic Area of Physical... functional theory (OF-DFT), pioneered by Thomas and Fermi as the first generation of DFT in the ...

  

Source: Yannouleas, Constantine - School of Physics, Georgia Institute of Technology

 

Collection: Physics

 
2 Protein Structure Analysis Iosif Vaisman
 

Summary:  Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ...

  

Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University

 

Collection: Biotechnology

 
3 images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives
 

Summary:  Linear response within DFT 3 Applications: Nanotubes and Graphene 4 Perspectives Ab Initio calculations... simulations ab-initio calculations DFT ground-state calculations (LDA) Independant Particles polarizability: 0... Perspectives Ab Initio ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
4 Halide adsorption on single-crystal silver substrates: dynamic
 

Summary:  potential with input from ab-initio DFT slab calculations: Surface Solution Lateral potential on surface #12... Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density

  

Source: Rikvold, Per Arne - Department of Physics, Florida State University

 

Collection: Physics

 
5 Improved Density Functionals for Water University of Minnesota
 

Summary:  to highly accurate ab initio data for a set of 28 water dimers and 8 water trimers, in order to assess... attention has focused on using density functional theory (DFT) as a means to study these systems, however... , PBE1W, that achieves accuracy equal to that of the best existing (and more costly DFT ...

  

Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota

 

Collection: Chemistry

 
6 246 List Of Abbreviations List Of Abbreviations
 

Summary:  246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Initio Model Potential AFM Antiferromagnetic ANO Atomic Natural Orbital CASCI Complete Active Space... Dedicated Configuration Interaction DFT Density Functional Theory DRF Direct Reaction ...

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
7 A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID
 

Summary:  , PM3) and ab initio (about fifteen DFT and RHF basis sets). Bond length matrix mxn (m = number... structure was optimized using various methods. In general, ab initio bond lengths are closer to experimental... of ab initio and also methods of the ...

  

Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas

 

Collection: Chemistry

 
8 Int. J. Mol. Sci. 2003, 4, 143-157 International Journal of
 

Summary:  of DFT against high-level ab initio methods and experimental data. For each molecule, the Karplus curve... has been evaluated at the three computational levels. The comparisons with ab initio methods indicate... been calculated rou- tinely for a vast range of systems [5­7]. By contrast, ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
9 Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum
 

Summary:  are the ab initio and DFT binding energies, respectively, for the embedded cluster; they are readily... plane-wave DFT calculation for CO/Cu(111), and EI and EI DFT come from ab initio and DFT calculations... . The embedded ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  do we need DFT? Ab initio calculations (no experimental parameter)... elecelecelecelec EH... ... 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... Initially ...

  

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

 

Collection: Physics

 
11 Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec-
 

Summary:  : a DFT Study. Phys. Chem. Chem. Phys., submitted. 71. L. Benco, T. Bucko, J. Hafner, Ab initio MD free... . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... -462. 37. L. Benco, T. Demuth, J. Hafner, F. Hutschka, ...

  

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

 

Collection: Physics ; Materials Science

 
12 VOLUME 87, NUMBER 27 P H Y S I C A L R E V I E W L E T T E R S 31 DECEMBER 2001 Calculation of a Deuterium Double Shock Hugoniot from Ab Initio Simulations
 

Summary:  [1] with ab initio simulations. The Hugoniot curves from PIMC [4] and DFT-MD [5,6] are in fairly good... of the two ab initio methods is quite good. The DFT results, 0.0 0.5 1.0 1.5 (gcm -3 ) 5000 10000 20000... of a Deuterium Double Shock Hugoniot from ...

  

Source: Ceperley, David M. - National Center for Supercomputing Applications & Department of Physics, University of Illinois at Urbana-Champaign

 

Collection: Physics ; Materials Science

 
13 Weiwei Mou HW1 CSCI653 About myself
 

Summary:  Density Functional Theory (DFT) based ab initio MD to simulate the reaction between hundreds of water... in Material Science. My research project is the ab initio molecular dynamics (MD), which requires a large... improvements on existing codes. · HPCS application: o The ...

  

Source: Southern California, University of - Collaboratory for Advanced Computing and Simulations (CACS)

 

Collection: Engineering ; Computer Technologies and Information Sciences

 
14 Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved
 

Summary:  AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The techniques of ab... initio molecular dynamics include meth- ods that use an analytic ...

  

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

 

Collection: Chemistry ; Materials Science

 
15 The universal interface for testing atomistic potentials
 

Summary:  with other interatomic potentials and ab-initio methods Bohumir Jelinek, CAVS, Mississippi State University... configuration files, and output files of · classical MD code implementing MEAM (LAMMPS) · ab-initio code (VASP... 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

 
16 Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions
 

Summary:  by ab initio methods here density functional theory, abbreviated DFT and the classical poten- tial... cl calculated via ab initio and molecular mechanical potentials, where Eeff DFT and Eeff cl represent... to equilibrate the paths.18 Un- fortunately the calculation ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
17 Merlin Mheut: calculs ab-initio de partages isotopiques l'quilibre (M. Lazzeri, E. Balan, F. Mauri)
 

Summary:  Merlin Méheut: calculs ab-initio de partages isotopiques à l'équilibre (M. Lazzeri, E. Balan, F... . Mauri) Clusters de calcul + Structure expérimentale ou modélisée * DFT: calcul de l'énergie du système

  

Source: Dessert, Céline - Institut de Physique du Globe de Paris

 

Collection: Geosciences

 
18 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

 
19 Recent Developments in ab initio Thermodynamics
 

Summary:  of nuclear quantum effects [45 ­ 47]. The combination of path- integral simulation with ab initio DFT methods... 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 ...

  

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

 

Collection: Physics ; Geosciences

 
20 Dec 2, 3, 4, 2009 Theory days
 

Summary:  /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... from Ab Initio and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations 11:00 - 11... GdR DFT++ Dec 2, 3, 4, 2009 IRSAMC Toulouse ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics


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21 Dec 2, 3, 4, 2009 Theory days
 

Summary:  /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... Bruxelles, Bruxelles) Ionization and charge transfer in DNA from Ab Initio and hybrid quantum mechanics... GdR DFT++ Dec 2, 3, 4, 2009 IRSAMC ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

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

Summary:  , including melting curves, using ab initio methods based on density- functional theory DFT .1­5 In the case... 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 ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  , including melting curves, using ab initio methods based on density- functional theory DFT .1­5 In the case... 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 ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
24 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

 
25 Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities
 

Summary:  made citing the successes of DFT compared to conventional ab initio methods, in computing molecular... data than conven- tional correlated ab initio methods, such as MP2. The cost effectiveness of DFT over... to our highest level ab ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
26 Beyond DFT-Landauer Quantum Transport: Ab Initio GW-NEGF
 

Summary:  Beyond DFT-Landauer Quantum Transport: Ab Initio GW-NEGF in Nano- and Molecular Electronics Pierre... Challenge! Nanoscale Electronics Devices Real Theoretical challenge: predict ab initio the I... neglect of the dynamic behavior · Fully accounted: non diagonal elements ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
27 Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations
 

Summary:  the DFT and reference total-energy functions; earlier ab initio-based calculations of the Mo melting curve... Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations C. Cazorla1,2, M. J... WC1E 6BT, U.K. Abstract. We report ab ...

  

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

 

Collection: Physics ; Geosciences

 
28 DANIELE CHERMISI Tutor: Prof. Paolo Postorino
 

Summary:  lacking · Optical spectroscopy and diamond anvil cell (DAC) · Ab-initio technique applied to high pressure... of the charge trasfer precurring the IMT. #12;DANIELE CHERMISI Iodio liquido: ab-initio molecular dynamics... of temperature and pressure ·ab-initio molecular dynamics on liquid iodine @ CASPUR in collaboration with L

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Quantum Optics Group

 

Collection: Physics

 
29 Systematic Validation and Improvement of Quantum Chemistry Methods for the Prediction of Physical and Chemical Properties
 

Summary:  -empirical Hamiltonians, wavefunction-based ab initio molecular orbital theory, and Density Functional Theory (DFT) while... are intended to help "virtual measurements" supplant "calculated results." The results from ab initio... calculations differ from experiment by systematic biases, ...

  

Source: Magee, Joseph W. - Experimental Properties of Fluids Group, Physical and Chemical Properties Division, National Institute of Standards and Technology

 

Collection: Chemistry

 
30 Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke
 

Summary:  . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio geometry... ., Prediction of geometrical changes in silatranes: an ab initio ...

  

Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics

 

Collection: Materials Science ; Chemistry

 
31 A survey of codes and algorithms used in NERSC material science allocations
 

Summary:  , owing to the current success of that method in ab initio material science simulation. Within the DFT... on their physics and the corresponding algorithms. They are: DFT (density functional theory); beyond DFT (GW... .4%, 3.1%, and 2.9%, as represented in Fig.1. Thus, the majority of the ...

  

Source: 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

 
32 Using a classical potential as an efficient importance function for sampling from an ab initio potential
 

Summary:  theory DFT for systems of up to 100 atoms.3 However, since ab initio calculations are computationally... were calculated using high quality DFT methods. Ab initio DFT calculations have proven to be very... Using a classical potential as an ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
33 Curriculum Vitae Elisa Liberatore
 

Summary:  with a recent work of McMahon and Ceperley, using the Ab Initio Random Structure Search method and DFT energies... -25 September 2005 CECAM Wokshop: Ab initio simulation methods beyond Density Func- tional Theory. @ CECAM, Lyon... and from ab ...

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Computational Physics (CGI) Group

 

Collection: Physics

 
34 690 nature materials | VOL 9 | SEPTEMBER 2010 | www.nature.com/naturematerials A joint effort with lasting impact
 

Summary:  zeolite. The transition-state ensemble was simulated using a combination of ab initio DFT and Monte... was calculated at 120 GPa using ab initio DFT simulations. Mg atoms are shown as spheres, and SiO6... would have thought in 1985, that ab ...

  

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

 

Collection: Physics ; Materials Science

 
35 An exchange potential functional is constructed from semi-local quanti-
 

Summary:  to keep technical details (basis sets or grid parameters) well controlled. · Ab initio correlated wave... polarizabilites in bohr3 of DFT using the Slater potential + our adjusted BJ term, compared to other methods... ; local density approximation (LDA), Hartree-Fock (HF) and Møller-Plesset (MP4): H4 H6 ...

  

Source: Armiento, Rickard - Department of Physics, Royal Institute of Technology (KTH)

 

Collection: Materials Science ; Physics

 
36 IOP PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 15 (2007) 275284 doi:10.1088/0965-0393/15/3/006
 

Summary:  result, and further studies by other ab initio-based multiscale methods, such as in [19], are needed... that the present estimate of Peierls stress needs to be further corroborated by other ab initio-based multiscale... -0393/07/030275+10$30.00 © 2007 IOP Publishing Ltd Printed in the UK 275 #12;276 Y Liu et ...

  

Source: Kioussis, Nicholas - Department of Physics and Astronomy, California State University, Northridge

 

Collection: Materials Science

 
37 Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter
 

Summary:  region with an ab initio wave function treat- ment, thus allowing us to handle situations where DFT... is not applicable. This introduces additional complications, how- ever, due to the need to match an ab initio... cluster density in the presence of emb was found using ...

  

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

 

Collection: Chemistry ; Materials Science

 
38 A DFT nanostructure calculation Lin-Wang Wang
 

Summary:  initio MD simulations (2) Ab initio atomic relaxations for many different configurations, for ~1000 atom... processors/times (for one typical project): (1) VASP: 2000 processors, 100 hours for ab initio MD (2) Petot... A DFT nanostructure calculation case study ...

  

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

 

Collection: Materials Science

 
39 INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 12 (2004) 10171029 PII: S0965-0393(04)80080-9
 

Summary:  compared with ab initio electronic structure calculations. An analysis of stress­displacement, atomic... to ab initio calculations. Empirical potentials allow for faster calculation by following only atomic... , with certain reductions in accuracy. By fitting to a wide array of ab ...

  

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

 

Collection: Materials Science ; Physics

 
40 Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
 

Summary:  Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT... to results of constrained DFT calculations. DFT+U calculations using the ab initio parameters yield results... of the Fe2+ ions in FeO . Subsequent ...

  

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

 

Collection: Chemistry ; Materials Science


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41 Rustam Z. Khaliullin University of Zrich
 

Summary:  using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... Alternatives? Combine the accuracy of an ab initio description of a PES with the computational efficiency... #12;General approach Calculate accurate ab initio ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

 
42 Published on Web Date: August 11, 2010 r 2010 American Chemical Society 2550 DOI: 10.1021/jz100615g |J. Phys. Chem. Lett. 2010, 1, 25502555
 

Summary:  ). The DFT-lg method should lead to more reliable ab initio molecular dynamics simulations since the distinct... -level ab initio quantum mechanics [CCSD(T)]on gas- phase benzene dimers. The additional computational costs... of DNA pairs.6 For finite molecules, ab ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
43 Liste des publications A1. Ab initio study of the ammonia ion-ammonia reaction paths . N. Ben Amor, D. Maynau, F.
 

Summary:  Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... In ,n-Dehydrotoluene And Related Biradicals: An Ab Initio Configuration Interaction Study ». J. Cabrero... , N. Ben Amor, R. Caballol, J. Phys. Chem. A, 103 (31) ; 6220 (1999). A10. « Ab ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
44 New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy
 

Summary:  of ab initio methods such as HF (Hartree-Fock) and DFT (density functional method) are typically limited... New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly capped. ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
45 VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces
 

Summary:  VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight... scheme requires only a relatively small number of ab initio energies as input and gives a reliable global... representation of the ab initio potential energy surface ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
46 Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London,
 

Summary:  IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab initio simulation of liquid iron at the temperature T 4300 K and the density 10... of the PAW technique rather than some other ab ...

  

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

 

Collection: Physics ; Geosciences

 
47 A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID
 

Summary:  , MNDO, AM1, PM3) and ab initio (about twenty DFT, RHF and B3LYP basis sets). Bond length matrix mxn (m... for free IAA geometry optimization seems to be ab initio (HF or DFT) -regular and transpose data matrices... ), semiempirical methods, or ab ...

  

Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas

 

Collection: Chemistry

 
48 Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy
 

Summary:  quantum mechani- cal or ab initio methods such as Hartree­Fock HF or den- sity functional theory DFT... semiempirical methods for proteins. Ab initio calculations of biological molecules using HF or DFT methods... . Comparison of ab ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
49 Piezoelectric constants for ZnO calculated using classical polarizable coreshell potentials This article has been downloaded from IOPscience. Please scroll down to see the full text article.
 

Summary:  are able to qualitatively reproduce the piezoelectric constants as compared to benchmark ab initio... ­19], there has been extensive work in using various ab initio calculation techniques, and in particular density... .00 15.52 The limitations of ab initio approaches ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
50 ComputerPhysicsCommunications121-122(1999)700 ComputerPhysics
 

Summary:  not reproduce with a very good accuracy the experimental structure of SnO [1]. We present an ab-initio (DFT... performed within Density FunctionalTheory in the Local Density Approximation (DFT-LDA) have already shown

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
51 JULY/AUGUST 2003 31 C O M P U T A T I O N A L
 

Summary:  . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab Initio Molecular Dynamics Actual chemical bonding characteristics are com- pletely... overcome these limitations. Recently, researchers have developed a novel ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
52 Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations
 

Summary:  properties of condensed matter us- ing ab initio techniques based on density-functional theory DFT .1... be obtained from phonon frequencies computed by standard DFT methods.5­11 The ab initio treatment of liquid... from ab ...

  

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

 
53 Stepan Sklenak Department of Theoretical Chemistry
 

Summary:  , 7500. 31. Stepan Sklenak and Jan Hrusak: "CuNO2 and Cu+ NO2 revisited: A comparative ab initio and DFT... , 1994, 48, 135. 9. Stepan Sklenak, Stanislav Biskupic, Anton Gatial: "Ab initio Study of 4-Azidobutine... , conformations and ab initio ...

  

Source: Sklenak, Stepan - Department of Chemical Physics, Jaroslav Heyrovsky Institute of Physical Chemistry

 

Collection: Chemistry

 
54 Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan
 

Summary:  Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan... Received 30 January 2007; accepted 5 April 2007; published online 16 May 2007 Ab initio calculations... and liquid, and the ab initio melting curve is obtained by ...

  

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

 

Collection: Physics ; Geosciences

 
55 Iron at Earth's core conditions from first principles calculations Dario Alf`e
 

Summary:  London, Gower Street, London, WC1E 6BT, U.K June 4, 2010 Abstract Ab initio techniques, mainly based... cases as complementary to experiments. Here I will describe some applications of ab-initio techniques... , and I will describe how using the molecular dynamics technique, coupled with ab-initio calculations

  

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

 

Collection: Physics ; Geosciences

 
56 Density Functional and Ab Initio Studies on Structures and Energies of
 

Summary:  .interscience.wiley.com). DOI 10.1002/qua.21099 ABSTRACT: CrCO was studied using density functional theory (DFT) and ab initio... (DFT) [6­10] and ab initio [11, 12] methods. Although CrCO is a simple system, accurate information... is not available about the ground ...

  

Source: Ihee, Hyotcherl - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
57 Calculations of hydrogen-bond-transmitted indirect nuclear spinspin couplings: a comparison of
 

Summary:  of DFT against the high-level ab initio methods. The systems under study are (NH3Þ2, (H2OÞ2, and ðHFÞ2... correlation in any but the smallest systems. Unlike these ab initio meth- ods, DFT can be applied to large... . A comparison of DFT with ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

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

Summary:  are based on the well estab- lished DFT methods used in virtually all ab initio investi- gations of solid... , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ab ...

  

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

 
59 Adsorption of supramolecular building blocks on graphite: A force field and density functional theory study
 

Summary:  fields.17 Corresponding DFT re- sults were obtained using the Vienna ab initio simulation package (VASP... is studied using both force-field methods and the DFT-D approach based on density functional theory together... V, the adsorption energy obtained in the DFT-D approach is in a rather ...

  

Source: Pfeifer, Holger - Institut für Künstliche Intelligenz, Universität Ulm

 

Collection: Computer Technologies and Information Sciences

 
60 hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab
 

Summary:  hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain... for complementing this study. It turns out that the Stillinger-Weber potential better ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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61 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  of melting properties2­8 from ab initio methods based on density-functional theory DFT .15 In DFT, the total... Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently ...

  

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

 
62 Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics
 

Summary:  , ab initio DFT calculations may be combined with statistical mechanics in the grand canonical ensemble... - phonon rigid-rotator approximation) to the total energy from DFT calculations or using ab initio... .2. Cluster­support interaction in microporous acid ...

  

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

 

Collection: Physics ; Materials Science

 
63 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  .10.+h 62.50.+p I. INTRODUCTION Ab­initio techniques based on density­functional theory (DFT) have played... ]. With ab­initio molecular dynamics, DFT calculations can also be performed on the liquid state, and we have... . TECHNIQUES A. Ab initio techniques The use ...

  

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

 

Collection: Physics ; Geosciences

 
64 Sternheimer shieldings and EFG polarizabilities: a density-functional theory study
 

Summary:  density functionals with those yielded by accurate ab initio methods demon- strated that the performance... of the EFG and its (hyper)polariz- abilities with high-level ab initio methods such as multiconfigurational... -level ab initio methods. Still, there are ex- ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
65 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

 
66 March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry
 

Summary:  and application of ab initio and DFT methods, full ab initio or quantum mechanical calculation is typically... , No. 1 (2004) 43­49 c World Scientific Publishing Company FULL AB INITIO COMPUTATION OF PROTEIN... (ab ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
67 Adsorption and migration of carbon adatoms on carbon nanotubes: Density-functional ab initio and tight-binding studies
 

Summary:  Adsorption and migration of carbon adatoms on carbon nanotubes: Density-functional ab initio... 2003; published 20 February 2004 We employ density-functional plane-wave ab initio and tight... -binding DFTB method.11 In this approach the param- eters of the Hamiltonian are derived from ab ...

  

Source: Krasheninnikov, Arkady V. - Accelerator Laboratory, University of Helsinki

 

Collection: Materials Science

 
68 Many-Body Potential for Point Defect Clusters in Fe-C Alloys Timothy T. Lau,1
 

Summary:  the Fe-C interaction potential developed in this Letter, as compared to those from our ab initio DFT... . Quantity Ab initio (DFT) Experiments Ef;Va [eV] 2.02 1.59­2.04 [12] Em;Va [eV] 0.96 0.16­1.28 [12] QSD [e... or identified previously via ...

  

Source: Van Vliet, Krystyn J. - Department of Materials Science and Engineering, Massachusetts Institute of Technology (MIT)

 

Collection: Materials Science

 
69 RIJKSUNIVERSITEIT GRONINGEN Transmission electron microscopy
 

Summary:  .................................................................................................................. 93 6 ........................... 95Ab-initio HRTEM simulations of {111} Ag-MgO interfaces 6... .3 Ab-initio HRTEM image simulation.................................................... 104 ...... 1056... .4 Comparison between ...

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
70 1 INTRODUCTION Theories of the mineral-water interface or electrical
 

Summary:  the ab initio structures fairly accurately. These surface structures and force field parameters were used... be needed to improve upon these re- sults. 3 RESULTS 3.1 Ab initio structures and adsorption energies... , respectively) and to ab initio results (2.25 Å) ...

  

Source: South Bohemia, University of - Faculty of Science

 

Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology

 
71 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  ................................................................. 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 ab initio methods to compute the free energies of both solid and liquid iron, and we... -core boundary, ...

  

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

 
72 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

Summary:  LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S VIEW OF AB INITIO QUANTUM CHEMISTRY... and in particular his analysis of rigorous error bounds in ab initio calculations (Löwdin, 1965). I later discovered... . General approach of this study and ab initio ...

  

Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
73 MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum
 

Summary:  that are accessible in practice. Abbreviations used in this figure: AIMD, ab initio molecular dynamics; DFT, density... from equilibrium. Ab initio data are used increasingly to improve overall reliability... -dependent decohesion to provide more sophisticated models of embrittlement. ...

  

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

 

Collection: Chemistry ; Materials Science

 
74 Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara
 

Summary:  and energies obtained at the ab initio-DFT level. Section III.2 compares the calculations of phonon spectral... introduced in this paper and the corresponding benchmark calculations obtained at the ab initio-DFT level... optimization at the ab initio-DFT level. The ...

  

Source: Batista, Victor S.- Department of Chemistry, Yale University

 

Collection: Chemistry

 
75 Accelerating the convergence of the total energy evaluation in density functional theory calculations
 

Summary:  methods and can also be employed in other iterative ab initio quantum chemistry methods. ACKNOWLEDGMENTS... functional theory OO-DFT B. Zhou and Y. A. Wang, J. Chem. Phys. 124, 081107 2006 is that the second... in the OO-DFT method. If the two interpolation parameters, and , are chosen to allow the ...

  

Source: Wang, Yan Alexander - Department of Chemistry, University of British Columbia

 

Collection: Chemistry

 
76 Nuclear shielding constants by density functional theory with gauge including atomic orbitals
 

Summary:  this procedure, using London orbitals in the theory, having implemented DFT into the ab initio code DALTON... ://ojps.aip.org/jcpo/jcpcr.jsp #12;GIAOs .9,10 To this end, we have taken the opportunity to instal DFT algorithms into the ab initio... available ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
77 Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332)
 

Summary:  ), anisotropic linear elasticity (ALE) theory, and ab initio density functional theory (DFT). We find... energetics using ab initio DFT.19,20,21,22 In these calculations, the focus was primarily on obtaining... The ab initio ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
78 Adsorption and migration of carbon adatoms on zigzag carbon nanotubes
 

Summary:  -functional tight-binding and ab initio methods we study the adsorption and migration of carbon adatoms on surfaces... , the DFTB approach in which the parameters of the Hamiltonian are derived from ab initio calculations gives... considered. Ea also agrees with the ab ...

  

Source: Krasheninnikov, Arkady V. - Accelerator Laboratory, University of Helsinki

 

Collection: Materials Science

 
79 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim p s scurrent topics in solid state physics
 

Summary:  status solidi www.pss-c.com physica Ab-initio optical spectra of complex systems E. Cannuccia, O. Pulci... review the theoretical framework of ab-initio excited state properties calculations showing... properties. A completely ab-initio, parameter free, determination of the excited state properties

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
80 Using a classical potential as an ecient importance function for sampling from an ab-initio potential
 

Summary:  quality DFT methods. Ab-initio DFT calculations have proven to be very reliable in calculating properties... Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) Abstract In this paper the ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry


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81 The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics
 

Summary:  ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes... to ab initio charge distributions on a representative set of finite clusters. The nonelectrostatic... -volume curves for cubic, tetragonal, orthorhombic and rhombohedral. The ab ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
82 Methane adsorption on graphene from first principles including dispersion interaction
 

Summary:  are aware of only two ab initio, i.e., density-functional theory (DFT) calculations of methane adsorbed... The DFT calculations are performed using the Vienna Ab Initio Simulation Package (VASP) [43] using... -D), an ab initio ...

  

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

 

Collection: Materials Science

 
83 Generation of Realistic Amorphous Al2O3 And ZrO2 Samples By Hybrid Classical and First-Principle Molecular Dynamics Simulations
 

Summary:  were performed with the Vienna Ab-Initio Simulation Package (VASP) (7, 8) using projector augmented... -ZrO2 were generated by a hybrid classical and density functional theory (DFT) "melt and quench... by density functional theory (DFT) annealing of the classical amorphous sample. Classical MD simulations were

  

Source: Kummel, Andrew C. - Department of Chemistry and Biochemistry, University of California at San Diego

 

Collection: Chemistry

 
84 Knowledge discovery using data mined from Nuclear Magnetic
 

Summary:  cyberinfrastructure · Method ­ Solid State ab initio calculations ­ Nuclear Magnetic Resonance (NMR) ­ Support Vector... intensive work including simulation, ab initio and/or empirical calculations · Machine Learning (ML... input table Search Extract Doc source Solr Index Access Control figure formula ...

  

Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research

 

Collection: Computer Technologies and Information Sciences

 
85 Role of the exchange-correlation potential in ab initio electron transport calculations
 

Summary:  implement the OEP approach in DFT- based ab initio transport calculations and investigate... Role of the exchange-correlation potential in ab initio electron transport calculations San... ; published online 25 May 2007 The effect of the exchange-correlation potential in ...

  

Source: Baranger, Harold U. - Department of Physics, Duke University

 

Collection: Physics

 
86 Introduction The surface of the Earth exhibits many
 

Summary:  or post-DFT ab initio calcula- tions will continue to provide essential estimates of fundamental data... discussed. Keywords: ab initio, core, Earth, geologic, high-pressure, mantle. www.mrs.org/bulletin #12... have started to challenge that view. High-temperature ab ...

  

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

 

Collection: Chemistry ; Geosciences

 
87 HIGH-PRESSURE CHARACTERISTICS OF -Fe2O3
 

Summary:  of their properties by computationally costly ab initio methods can in many cases only be performed using the most up... . In the following sections we present our results from ab initio calculations regarding the structure and stability... ) method as implemented in the Vienna ab ...

  

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

 

Collection: Physics

 
88 ELSEVIER Surface Science 331-333 (1995) 1152-1156 surface science
 

Summary:  layer. This find- ing is in contrast to the ab initio DFT-LDA results for the Si(100)2 x 1 surface [ 16... for the dimerized structure. From an ab initio total energy minimization within DFF-LDA we favour the 2 x 1... are expanded in plane waves and the electron-ion interaction is ...

  

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

 

Collection: Materials Science

 
89 Ab initio simulations of dense liquid deuterium: Comparison with gas gun shock wave experiments
 

Summary:  was prepared by classical MD25 simulation of a fluid with rigid D2 molecules. The ab initio DFT-MD simulations... remains an open question which may require investigations us- ing ab initio methods beyond DFT/GGA. We... Ab ...

  

Source: Militzer, Burkhard - Department of Earth and Planetary Science, University of California at Berkeley

 

Collection: Geosciences

 
90 Melting of Iron under Earth's Core Conditions from Diffusion Monte Carlo Free Energy Calculations
 

Summary:  initio results. Black filled circle: present DMC results; blue filled square: melting point from DFT... trial functions. In conclusion, we have presented ab initio parame- ter free diffusion Monte Carlo free... . Lester, Jr., and P. J. Reynolds, Monte Carlo Methods in Ab ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  results support the conventional fourfold coordinated water, as obtained from ab initio molecular... of the inclusion of proton quantum effects in ab initio simulations remains to be established. Therefore... of liquid water. Whereas the latter is supported by recent MD simulations with an ...

  

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

 

Collection: Materials Science

 
92 Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core
 

Summary:  mixtures using ab initio techniques based on density functional theory DFT . The methods are designed... Our ab initio calculations are based on the well estab- lished DFT methods used in virtually all ab... Ab ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
93 Adsorption of small aromatic molecules on the ,,111... surfaces of noble metals: A density functional theory study with semiempirical corrections
 

Summary:  according to ab initio quantum chemical and DFT calcula- tion for finite portions of the adsorbate... using the Vienna ab initio simulation package VASP .52,53 Electron-electron exchange and correlation... of fractional coordination numbers to interpolate between ab ...

  

Source: Pfeifer, Holger - Institut für Künstliche Intelligenz, Universität Ulm

 

Collection: Computer Technologies and Information Sciences

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

Summary:  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 Earth's core BY D. ALFE1 2, M. J. GILLAN2, L. VOCADLO1, J. BRODHOLT1... cores with a liquid Fe containing ca. 10% S (or Si) and 8% 0. Keywords: Earth's core; iron; ...

  

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

 

Collection: Chemistry ; Geosciences

 
95 Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations
 

Summary:  experiment as other semi- empirical methods do. We still prefer to distinguish DFT from ab initio i... on surfaces, ab initio embedded clusters may be more appropriate descriptions than supercell DFT models... efficiently bridges the gap between periodic ...

  

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

 

Collection: Chemistry ; Materials Science

 
96 Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations
 

Summary:  experiment as other semi- empirical methods do. We still prefer to distinguish DFT from ab initio i... on surfaces, ab initio embedded clusters may be more appropriate descriptions than supercell DFT models... efficiently bridges the gap between periodic ...

  

Source: Wang, Yan Alexander - Department of Chemistry, University of British Columbia

 

Collection: Chemistry

 
97 Published: January 27, 2011 r 2011 American Chemical Society 1264 dx.doi.org/10.1021/jp109456v |J. Phys. Chem. A 2011, 115, 12641271
 

Summary:  theory (DFT) due to its fast computation time compared with ab initio methods, assessment of the C... calculations were performed using DFT and ab initio methods. In the DFT calculations, we used six hybrid (B3LYP... by Ab ...

  

Source: Ihee, Hyotcherl - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
98 Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
 

Summary:  is technically feasible [6]. Our ab initio methods employ density function- al theory (DFT) implemented using... Composition and temperature of the Earth's core constrained by combining ab initio calculations... ; received in revised form 21 September 2001; accepted 26 October 2001 ...

  

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 GDR DFT ++, Reunion generale, Autrans, 27-30 mars 2007.
 

Summary:  GDR DFT ++, R´eunion g´en´erale, Autrans, 27-30 mars 2007. CALCUL AB-INITIO DE LA DIFFUSION... calculs ab-initio de la conductivit´e ´electrique dans des approxi- mants cristallins de quasicristaux... dans lesquels les porteurs de charges ont une tr`es faible vitesse. Cette approche ab-initio des propri

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
100 Extending first principles modeling with crystal chemistry: a bond-valence based classical
 

Summary:  in these systems. Density func- tional theory (DFT)[3] and other ab initio techniques have been proven... functional theory (DFT) calculations can be constructed to study complex ferroelectric oxides. This model... by parameterizing to a distorted DFT structure as well as a structural ...

  

Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science ; Chemistry


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