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Sample search results for: ab initio methods

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1 Gilles Zerah Large scale parallel ab initio electronic structure
 

Summary:  Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ...

  

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

 

Collection: Mathematics

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

Summary:  ) 296­301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in the electronic version) 1. Introduction Over the last ...

  

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

 

Collection: Materials Science

 
3 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 ...

  

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

 

Collection: Biotechnology

 
4 CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005
 

Summary:  reviews features of current ab initio methods like reduced complexity models, scoring functions... method which is one of the successful ab initio structure prediction methods. Discussion: The goal of ab... with local ...

  

Source: Batzoglou, Serafim - Department of Computer Science, Stanford University

 

Collection: Biotechnology ; Computer Technologies and Information Sciences

 
5 Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University
 

Summary:  ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ...

  

Source: Takada, Shoji - Department of Biophysics, Kyoto University

 

Collection: Chemistry ; Biotechnology

 
6 Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling
 

Summary:  .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption ...

  

Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla

 

Collection: Engineering

 
7 AUGUSTUS as ab initio method Mario Stanke
 

Summary:  AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method ­ p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... as ab initio ...

  

Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona

 

Collection: Biotechnology

 
8 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... for performing reference coexist- ence simulations and for making free-energy corrections, the ab initio methods... , methods based ...

  

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

 

Collection: Physics ; Geosciences

 
9 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... for performing reference coexist- ence simulations and for making free-energy corrections, the ab initio methods... , methods based ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

Summary:  structure was optimized using various methods. In general, ab initio bond lengths are closer to experimental... of ab initio and also methods of the same level of accuracy (e.g. molecular mechanics, semi... , PM3) and ab ...

  

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

 

Collection: Chemistry

 
11 Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10
 

Summary:  and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano Gandolfi ...

  

Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test

 

Collection: Physics

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

  

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

 

Collection: Physics ; Geosciences

 
13 Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H. Yub
 

Summary:  in the Ðtting of ab initio data to a global PES for dynamics study. Recently a number of methods have been... geometry within the ab initio data grid is given by a general Ðtting method. The eective potential energy... Quantum dynamics from ab ...

  

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

 

Collection: Chemistry

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

Summary:  to attempt brute force ab initio calculations using standard quantum chemistry methods. Standard applications... of ab initio methods such as HF (Hartree-Fock) and DFT (density functional method) are typically limited... the MFCC and full system ...

  

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

 

Collection: Chemistry

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

Summary:  Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... covalent chemical bonds are formed or broken. In such instances, ab initio methods of calculating... desirable. A new method for improving the rate ...

  

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

 

Collection: Chemistry

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

Summary:  . 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, Ab-initio Simulation of Dynamical Processes... , Ab-initio investigation of the adsorption of benzene in mordenite, J. Chem. Phys., 114 (2001) 3703

  

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

 

Collection: Physics ; Materials Science

 
17 Recent Developments in ab initio Thermodynamics
 

Summary:  in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... are discussing here only methods in which U is calculated ab initio for every set of positions {Ri} involved... /pseudopotential/plane-wave ...

  

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

 

Collection: Physics ; Geosciences

 
18 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:  energy surfaces (PES) describing re- actions at surfaces in great detail by ab initio methods [1­ 5... a method that gives a reliable interpola- tion between the calculated ab initio points. In this paper we... it is faster by at least 2 to 3 orders of magnitude ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
19 Principles of Computational Chemistry Dr. Stacey Wetmore
 

Summary:  and properties of molecules. The theory behind techniques based on ab initio and density functional theory... ), as well as hybrid methods, will also be discussed. Other topics that may be presented include how

  

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

 

Collection: Mathematics

 
20 Weiwei Mou HW1 CSCI653 About myself
 

Summary:  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 problem: The ab initio molecular dynamics... Density Functional Theory (DFT) based ab ...

  

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

 

Collection: Engineering ; Computer Technologies and Information Sciences


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

Summary:  , G. I., Keserû, G. M., Comparison of ab initio and density functional methods for the vibrational... . 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., ...

  

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

 

Collection: Materials Science ; Chemistry

 
22 Extracting functional dependence from sparse data and dimensionality reduction for potential energy surfaces
 

Summary:  sparse ab initio data. PES govern reaction dynamics, and the availability of a continuous PES function... to ~2-3 data per dimension) ab initio samples which are expensive to compute. We develop Neural Network... (NN) based methods to construct such functions from sparse data. The ...

  

Source: Gorban, Alexander N. - Department of Mathematics, University of Leicester

 

Collection: Multidisciplinary Databases and Resources ; Computer Technologies and Information Sciences

 
23 9 July 1999 Z .Chemical Physics Letters 307 1999 453462
 

Summary:  given by the dynamics programs from a pre-computed set of ab initio data. This method bypasses... - w xputed ab initio data 16,17 . Since the Shepard method requires gradients andror Hessians... 9 July 1999 Z .Chemical Physics Letters 307 1999 453­462 ...

  

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

 

Collection: Chemistry

 
24 Sociedade Brasileira de Qumica SBQ Reunio Anual da Sociedade Brasileira de Qumica -SBQ -26 a 29 de Maio de 2003
 

Summary:  electrotopological indices), semi-empirical PM3 and ab initio HF 6-31G** methods.1 The initial set of nucleobase... other reference method (ab initio, for example). This inspection showed that the prediction... -empirical methods with MMFF94, and ...

  

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

 

Collection: Chemistry

 
25 Zentrum fr Rechnergesttzte Forschungsmethoden in den
 

Summary:  .uni-mainz.de/FB/Chemie/ AG-Theoretische/ JOHANNES GUTENBERG-UNIVERSITÄT MAINZ D-55099 Mainz In the Ab-Initio Condensed Matter... Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12;... Dynamics Group we are aiming to develop novel computational methods to study complex many-body systems

  

Source: Hanke-Bourgeois, Martin - Institut für Mathematik, Johannes Gutenberg Universität Mainz

 

Collection: Mathematics

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

Summary:  ) methods that require an explicit, analytic potential that has been fit to ab initio data and (b) those... quantitative simulations ab initio­determined rate constants should be used. TST methods provide the means... for dynamical calculations. Transition State ...

  

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

 

Collection: Chemistry ; Materials Science

 
27 Electronic Excitations in Carbon Nanostructures: Building-Block Approach
 

Summary:  -Block Approach #12;Interpolation Method full ab-initio for `graphite' (d = 2 · d0) 1. ground-state calculation... -loss spectrum S(q, ) = -1 Im (qq, ) R. Hambach Building-Block Approach #12;Interpolation Method full ab-initio... -Block Approach #12;Ab-Initio Calculations for Graphene ...

  

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

 

Collection: Materials Science

 
28 R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets
 

Summary:  -empirical method does not include 2-centre exchange integrals whereas the ab initio approach attempts to handle... such effects in a reasonably sophisticated way. Therefore the predictions of the ab initio method... complicated molecular structure. We have performed ...

  

Source: Fisher, Andrew - Department of Physics and Astronomy, University College London

 

Collection: Physics ; Materials Science

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

Summary:  ab initio methods. There are two commonly used computational approaches introduced in previous... 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

 
30 Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system
 

Summary:  were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... . As an alternative, a semiempirical surface1,2 is often constructed utilizing experi- ...

  

Source: Kim, Myung Soo - School of Chemistry, Seoul National University

 

Collection: Chemistry

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

Summary:  . Ab initio methods have been used exten- sively to calculate energies of different configurations... is in general suppressed.17,18 One difficulty related to the use of ab initio Hamilton dynamical methods... were calculated using high quality DFT ...

  

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

 

Collection: Chemistry

 
32 Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins
 

Summary:  . Later in the Methods section, we show that [p] can be large relative to ab initio energy differences... * level using ab initio molecular orbital theory. A collection of six electrostatic models was constructed... -were calculated from the HF/6-31G* wave functions whose energies define ...

  

Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biotechnology ; Biology and Medicine

 
33 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

Summary:  the most elementary chemical explanations based on electron shells to those based on ab initio methods... -empirical methods.4 To some other experts the meaning of the term ab initio is rather clear cut. Their response... out that even the integrals need not be ...

  

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

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
34 Supporting information for "A one-electron model for the aqueous electron that includes
 

Summary:  potentials reproduce the ab initio data surprisingly well, for both the neutral and anionic clusters... . For the pentamers, however, only the polarizable models (PEWP-1 and PEWP-2) track the ab initio data well... points on the anion potential energy surface. Ab ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University

 

Collection: Chemistry

 
35 A STUDY ON 4-(E)-AMINO-3-[(E)-4-NITROPHENYLAZO]-3-PENTEN-2-ONE AND OTHER RELATED AZOENAMINONES IN CRYSTALLINE STATE
 

Summary:  -nitrophenylazo]-3-penten-2-one were studied by ab initio, structural chemometric methods. These compounds in free... , Goiânia GO, 74001-970, Brazil Palavras-Chaves: ab initio, molecular and crystal structure, chemometrics

  

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

 

Collection: Chemistry

 
36 EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998)
 

Summary:  that extremely efficient ab initio molecular-dynamics methods, which scale almost linearly with system size, can... EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... are immediately possible. The orbitals play a second role in ...

  

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

 

Collection: Chemistry ; Materials Science

 
37 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... and the ab initio lattice vibrational frequencies, which we calculate by the small-displacement method... will clearly not suffice. We meet this challenge by ...

  

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

 
38 International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482
 

Summary:  al., 2003]. 3. Integration of Ab Initio Methods with ADMD ADMD seeks dynamic pathways of an N... of atomic interaction, the van der Waals interaction should be implemented into the ab initio method... . In this paper, we extended the method to ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
39 AUGUSTUS as EST-, mRNA and protein-based Method
 

Summary:  ¡ and a random set of hints ¢ . P £¤ ¥ ¦¨§ © ¥ § ¥ ¥ P £¤ ¥ ¦§ © ¥ as in ab initio AUGUSTUS P... in the ab initio model. Malus effect: Gene structures with exons which are not supported by hints become... less likely than in the ab initio ...

  

Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona

 

Collection: Biotechnology

 
40 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


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41 Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications
 

Summary:  methods for fitting analytic PESs. The levels of electronic structure theory required to make ab initio... by all the ab initio points. Weighted methods include the modified Shepard interpolation method9... ,10,11,12 and the interpolated moving ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
42 Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications
 

Summary:  methods for fitting analytic PESs. The levels of electronic structure theory required to make ab initio... by all the ab initio points. Weighted methods include the modified Shepard interpolation method9... ,10,11,12 and the interpolated moving ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
43 Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 1113 November 2009)
 

Summary:  calculation methods, were given from the theory side. Examples of the use of ab initio calculations... are becoming increasingly amenable to treatment by first-principles (ab initio) quantum mechanical simulations... was to direct the potential of the ab ...

  

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

 

Collection: Physics ; Materials Science

 
44 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we... -core boundary, consistent with some of the experi- mental measurements. Our entirely ab initio methods should... ...

  

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

 
45 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... and Monte Carlo methods, to better understand the structure and properties of liquid water and ice. Recent... costly, and often, less accurate, methods. We have compared a series of 25 density functional ...

  

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

 

Collection: Chemistry

 
46 Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka)
 

Summary:  molecular dynamics methods, and useful insights have been obtained thereby, applications of ab initio... , pressure, and pair-correlation func- tions of the liquid phase. III. NUMERICAL METHODS A. Ab initio... to the ab initio ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University

 

Collection: Physics ; Chemistry

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

Summary:  conclusions are given in Section 5. 2. Ab initio methods and codes: Overview, qualification, and examples... augmented wave (PAW) method [22]. It is implemented in several simulation packages such as Vienna Ab-initio... on inorganic materials in the solid state. In a first part, after a ...

  

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

 

Collection: Materials Science

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

Summary:  peptides demonstrate that the MFCC method can give excellent ab initio interaction energies compared... ­molecule interaction energies by using fully quantum ab initio methods that are otherwise impossible. The success... quantum mechani- cal or ...

  

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

 

Collection: Chemistry

 
49 An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies
 

Summary:  . Computational methods and CPU­time The ab initio computations and analysis of errors largely follow the methods... An accurate analytic He­H 2 potential energy surface from a greatly expanded set of ab initio... to be acces­ sible experimentally. A new set of 23 ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
50 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 reported ...

  

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

 
51 Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1
 

Summary:  range of interatomic potentials, from classical to ab initio potentials. Parallel-replica simulations... and tran- sition paths captured by parallel-replica simulations are used as the inputs for ab initio total... to extended {311} defects is derived from the ab ...

  

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

 

Collection: Materials Science ; Physics

 
52 An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies
 

Summary:  in § II D 1). B. Ab initio computations and analysis 1. Computational methods and CPU-time The ab initio... An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
53 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064
 

Summary:  .1093/nar/gkn064 Empirical comparison of ab initio repeat finding programs Surya Saha1,2,3 , Susan Bridges1... repetitive elements in an ab initio manner, i.e. without using prior sequence data. Here we present... the results of side-by-side evaluations of six of the most widely used ab ...

  

Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University

 

Collection: Environmental Sciences and Ecology

 
54 Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2
 

Summary:  quantitative information from ab initio calculations. Two different methods based on ab initio calculations... Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... modeling thus better ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
55 W354W356 Nucleic Acids Research, 2007, Vol. 35, Web Server issue doi:10.1093/nar/gkm390
 

Summary:  -based and ab initio methods. The preli- minary version of the server was ranked among the top domain prediction... . These methods can be roughly classified into four categories: template-based methods (6­10), ab initio (template... -free) ...

  

Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia

 

Collection: Computer Technologies and Information Sciences

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

Summary:  Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ...

  

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

 

Collection: Materials Science

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

Summary:  mechanical methods, so below we outline the essential ab initio techniques used in our studies. We... be calculated ab initio, by standard methods such as the small-displacement method (Kresse et al. 1995). Having... at Edinburgh were the first ...

  

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

 

Collection: Chemistry ; Geosciences

 
58 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 ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
59 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  mechanical methods, so below we outline the essential ab initio techniques used in our studies. We... frequencies of a lattice can be calculated ab initio, by standard methods such as the small... at Edinburgh were the rst in which fully 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

 
60 Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation
 

Summary:  in all complexes studied so far by the ab initio method, RgCl and RgO, RgO . The Heiltler­ London... Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry


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61 Collision and transport properties of RgCl,,2 P... and RgCl
 

Summary:  , however, have demonstrated the high accuracy of ab initio methods.17­19 In particular, in our previous... and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
62 List of publications (status: principal scientist1
 

Summary:  . Vorlaufer Ab initio optical properties of tribological/engineering surfaces Tribol. Lett. 39, 39 (2010). 3... . Szunyogh, and P. Weinberger Ab­initio magneto­optical properties of bcc Ni/Ni(100) Phys. Rev. B 77, 064420... (2007). 2. A. Vernes Ab initio magneto­optical Kerr spectra for ...

  

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

 

Collection: Physics ; Materials Science

 
63 Knowledge discovery using data mined from Nuclear Magnetic
 

Summary:  cyberinfrastructure · Method ­ Solid State ab initio calculations ­ Nuclear Magnetic Resonance (NMR) ­ Support Vector... · Goal of ab initio methods is to calculate physical properties we may measure by some experimental... intensive work including simulation, ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
64 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... the water molecule and individual protein fragments are then calculated using desired ab initio methods... the ...

  

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

 

Collection: Chemistry

 
65 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:  , choice of ab initio method, and split between core and valence states. At present, ab initio dynamical... -size effects, choice of ab initio method, and other technical factors. ACKNOWLEDGMENTS The work of D... IRON A. A ...

  

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

 

Collection: Physics ; Geosciences

 
66 Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot
 

Summary:  the approximation methods available, two methods called ab initio and semiempirical methods present complementary... advantages. The ab initio method, which is derived from the Born-Oppenheimer approximation, is pre- cise... ...

  

Source: Jeannot, Emmanuel - Loria INRIA-Lorraine

 

Collection: Computer Technologies and Information Sciences

 
67 An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh
 

Summary:  computations and analysis 1. Computational methods and CPU-time The ab initio computations and analysis... coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
68 Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-ion Batteries from ab initio Molecular Dynamics
 

Summary:  -ion Batteries from ab initio Molecular Dynamics P. Ganesh,1 De-en Jiang,2 and P. R... and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio... simulations Significance Accurate models and simulation ...

  

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

 

Collection: Materials Science

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

Summary:  be obtained from phonon frequencies computed by standard DFT methods.5­11 The ab initio treatment of liquid... to treat phase equilibria, including melting properties, by completely ab initio methods. We report here... ,26 on the high-pressure melting of Fe employed ...

  

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

 
70 Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
 

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

  

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

 

Collection: Physics

 
71 The Reaction Path in Chemistry: Current Approaches and Perspectives
 

Summary:  concept to obtain rate constants from ab initio calculations; A. D. Isaacson. Direct dynamics methods... for the calculation of reaction rates; D. G. Truhlar. Ab initio studies of reaction paths in excited- state hydrogen... . There is an excellent review of geometric optimization ...

  

Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig

 

Collection: Mathematics

 
72 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... overcome these limitations. Recently, researchers have developed a novel ab initio MD method called... when compared against ab ...

  

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

 

Collection: Chemistry

 
73 ADVERTISEMENT Assistant Scientist: The Department of Chemistry & Biochemistry at Southern Illinois
 

Summary:  and at solid surfaces and familiarity with ab initio electronic structure theory and methods are essential

  

Source: Southern Illinois University, Fisheries and Illinois Aquaculture Center

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
74 Curriculum Vitae Elisa Liberatore
 

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

  

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

 

Collection: Physics

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

Summary:  structure calculations can then be performed using ab initio methods [1, 2, 3, 4, 5]. Still, investigating... hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
76 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

 
77 Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials
 

Summary:  Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... ­Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... augmented by bond functions. The ab initio potentials ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
78 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... :00 : E. Dumont (ENS, Lyon) What can hybrid ...

  

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

 

Collection: Physics

 
79 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... methods tell us about electron ...

  

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

 

Collection: Physics

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

Summary:  demonstrate that ab initio methods are powerful for understanding the fundamental physics of electron emitting... are a coating's impact on and its overall stability under cathode operating conditions. Ab initio methods can... initio ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science


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81 Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules
 

Summary:  curves are computed using the MFCC method at various ab initio levels for a number of interaction... not be extended to protein sys- tems. These standard ab initio methods such as Hartree­ Fock HF or density... different ab ...

  

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

 

Collection: Chemistry

 
82 Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on
 

Summary:  . In this paper we show that this method can be equally implemented to the ab-initio MD simulation. 2 Constant... . In the simulation we use both the classical and ab-initio MD methods. With classical MD, we calculate the (10, 10... shape. In the ab-initio method, we ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
83 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 ...

  

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

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

Summary:  methods21 to evaluate the free energy. The crucial input from ab initio calculations is the interaction... Carlo Methods in Ab Initio Quantum Chemistry (World Scienti®c, Singapore, 1994). 28. Rajagopal, G... .pondaven@univ-brest.fr). ...

  

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

 

Collection: Materials Science ; Geosciences

 
85 This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a
 

Summary:  the basis for each category and briefly discuss some implementations. Ab initio methods The distinguishing... and neural networks. There are many protein disorder predictors that make use of ab initio methods... ab initio ...

  

Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia

 

Collection: Computer Technologies and Information Sciences

 
86 Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System
 

Summary:  fitting, interest in using ab initio methods has grown in recent years as a result of the increased... is not as computationally trivial as the Shepard method. However, IMLS directly fits the ab initio potentials, instead... of less than 1 kcal/mol with ~1350 ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
87 Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder
 

Summary:  in materials science and a key early step in computational materials design. Ab initio simulation methods... Hamiltonian to calculate the energies. Unfortunately, ab initio methods can only examine a very limited number... . In this paper we discuss a ...

  

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

 

Collection: Materials Science

 
88 Recursive Protein Structure Jianlin Cheng, PhD
 

Summary:  ;Template-Free (Ab Initio) Modeling Dill & Chan, 1997 Protein Structure Space Native Structure #12;Template... Structure Template-based modeling (GDT-TS = 0.34) Template-based + Ab Initio (GDT-TS = 0.39) #12;Native... Structure Template-based modeling (GDT-TS = 0.34) Template-based + ...

  

Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia

 

Collection: Computer Technologies and Information Sciences

 
89 List of Publications of H. Bernhard Schlegel 1. Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands.
 

Summary:  .; Heats of formation of SiHmFn calculated by ab initio molecular orbital methods. J. Chem. Phys. 1990, 92... methods. J. Phys. Chem. 1993, 97, 8732-8735. 156. Su, M.- D.; Schlegel, H. B.; An ab initio MO study... .; Wolfe, S.; Mislow, K.; Ab ...

  

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

 

Collection: Chemistry

 
90 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

 
91 COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application
 

Summary:  force ab initio calcula- tions using standard quantum chemistry methods. Standard applications of ab... of methods have been proposed to compute interac- tion energy of large molecules fully ab initio,6... license or copyright, see ...

  

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

 

Collection: Chemistry

 
92 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... ) on the accuracy of our method in the Mg-X systems studied here is provided by the ratio of exact ab initio... to be accurately studied by HT ...

  

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

 

Collection: Materials Science

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

Summary:  the density functional theory [4], one of the most successful ab initio methods able to deal with transition... of ab initio methods is their large computational demand, which restrains their use to relatively small... general ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
94 An Overview of Protein Structure Prediction: From Homology to Ab Initio
 

Summary:  to the structures. Ab Initio methods: When no suitable structure templates can be found, Ab Initio methods can... , most Ab Initio prediction methods use reduced representations of the protein to limit... ...

  

Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University

 

Collection: Computer Technologies and Information Sciences ; Biology and Medicine

 
95 Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry
 

Summary:  Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio... and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model... ) q ) -C (CJC )-1 Cv (9) q ) -J-1 v q ) -C (CJC )-1 Cv (10) Parameterization from ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University; Li, Yaohang - Department of Computer Science, Old Dominion University

 

Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics

 
96 Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S. Safronova, and W. R. Johnson
 

Summary:  present calculations we employ the ab initio rela- tivistic many-body method 8 , which takes into account... Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S... interaction mixing amplitude Mhf for the 6s-7s transition in atomic cesium. The ...

  

Source: Johnson, Walter R. - Department of Physics, University of Notre Dame

 

Collection: Physics

 
97 A HCN and HNC Linelist for Astronomy.
 

Summary:  point for calculating an extensive ab initio HCN/HNC rotational-vibrational line list and hence a new... atmospheres with Teff < 3000K. See fig.1. Jørgensen et al (1985) [1] performed ab initio calculations... levels within the molecule. #12;IV. A New HCN/HNC Global Potential Surface. Our new ...

  

Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London

 

Collection: Physics

 
98 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  of hexagonal­close­packed iron are calcu­ lated by direct ab initio methods over a wide range of pressures... under Earth's core conditions are calculated using ab initio methods. In fact, the work itself was based... and temperatures relevant to the Earth's core. ...

  

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

 

Collection: Physics ; Geosciences

 
99 Use of Text Mining for Protein Structure Prediction and Functional Annotation in Lack of Sequence Homology
 

Summary:  to be developed. Ab-initio structure predic- tion and comparison is a method some of us pursued previously... used ab-initio structure prediction method. Results: We report two results: first, the literature... to confirm ab-initio structure prediction based annotations by other means. ...

  

Source: Rocha, Luis - School of Informatics, Indiana University

 

Collection: Computer Technologies and Information Sciences

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

Summary:  Here, we focus only on examples that seek to extend the length and time scales of ab initio methods. Ab... . The ability to handle bond formation and breaking, albeit more approximately than true ab initio methods... a "learn-on-the-fly" strategy. ...

  

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

 

Collection: Chemistry ; Materials Science


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