DFT 2013 Virtual Issue

  • ChemPubSoc Europe Logo
  • Author: International Journal of Quantum Chemistry
  • Published Date: 06 September 2013
  • Source / Publisher: International Journal of Quantum Chemistry/John Wiley & Sons
  • Copyright: Wiley-VCH Verlag GmbH & Co. KGaA
thumbnail image: DFT 2013 Virtual Issue

Density functional theory is without any doubts the most commonly used method of electronic structure calculation in both molecular and condensed matter sciences, with application in fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science. In occasion of the 15th International Conference on Density Functional Theory and its Applications, which takes place in Durham, UK, at the beginning of September, the International Journal of Quantum Chemistry celebrates the variety, vitality, and the new frontiers of the field of DFT research with a themed virtual issue collecting the journals' favorite recent articles.

This Virtual Issue contains an exciting mix of comprehensive reviews, instructive tutorials, visionary perspectives, full papers, and software news and updates. The articles are free to access for a limited time.




DFT 2013 Virtual Issue

DFT in a Nutshell

  1. DFT in a nutshell,
    Kieron Burke, Lucas O. Wagner,
    Int. J. Quantum Chem. 2013, 113, 2, 96-101.
    DOI: 10.1002/qua.24259
       see also
        
    DFT in a Nutshell,
        Madhusudan Singh,
        ChemistryViews.org 2012.
        Necessary concepts and approximations needed in density functional theory (DFT) – start of new series of Tutorial Reviews
  2. Fourteen easy lessons in density functional theory,
    John P. Perdew, Adrienn Ruzsinszky,
    Int. J. Quantum Chem. 2012, 110, 15, 2801-2807.
    DOI: 10.1002/qua.22829



Spin in DFT

  1. Spin in density-functional theory,
    Christoph R. Jacob, Markus Reiher,
    Int. J. Quantum Chem. 2012, 112, 23, 3661-3684.
    DOI: 10.1002/qua.24309
        see also
        Closing the Gap in Spin Calculations for Open Shell Systems,
        Madhusudan Singh, Matteo Cavalleri,
        ChemViews mag. 2012.
        DOI: 10.1002/chemv.201200102
        Despite its importance, the theoretical foundations of Spin-DFT are not discussed clearly in the literature and text books
  2. Spin states of (bio)inorganic systems: Successes and pitfalls,
    Marcel Swart,
    Int. J. Quantum Chem. 2013, 113, 1, 2-7.
    DOI: 10.1002/qua.24255
        see also
        
    The Challenges of Accounting for Spin-States of Molecules,
        Madhusudan Singh, Matteo Cavalleri,   
        ChemViews mag. 2012.
        
    DOI: 10.1002/chemv.201200080
        Quantum chemists hope to provide greater insights into areas as diverse as magnetic devices and metabolic processes in the human body

       



(Sub)Linear scaling

  1. Real-time quantum chemistry,
    Moritz P. Haag, Markus Reiher,
    Int. J. Quantum Chem. 2013, 113, 1, 8-20.
    DOI: 10.1002/qua.24336
        See also
        
    Feel Your Molecule’s Reactions,
        Vera Köster,
        ChemViews mag. 2013.
       
    DOI: 10.1002/chemv.201300006
        Haptic quantum chemistry makes interaction and reaction of molecules touchable and could revolutionize quantum calculations



DFT+U

  1. Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems,
    Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli, Matteo Cococcioni,
    Int. J. Quantum Chem. 2013.
    DOI: 10.1002/qua.24521



TD-DFT

  1. TD-DFT benchmarks: A review,
    Adèle D. Laurent, Denis Jacquemin,
    Int. J. Quantum Chem. 2013, 113, 17, 2019-2039.
    DOI: 10.1002/qua.24438
        see also
        
    What is the Right TD-DFT Functional?,
        Madhusudan Singh, Matteo Cavalleri,
        ChemistryViews.org
    2013.
  2. Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models,
    Nanna Holmgaard List et al.,
    Int. J. Quantum Chem. 2012 112, 3, 789-800.
    DOI: 10.1002/qua.23059


Softwares, Functionals and new algorithms

  1. Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences,
    Art D. Bochevarov et al.,
    Int. J. Quantum Chem. 2013.
    DOI: 10.1002/qua.24481
  2. Rung 3.5 density functionals: another step on jacob's ladder,
    Benjamin G. Janesko,
    Int. J. Quantum Chem. 2013, 113, 2, 83-88.
    DOI: 10.1002/qua.24256
  3. Electronic energy functionals: Levy–Lieb principle within the ground state path integral quantum Monte Carlo,
    Luigi Delle Site, Luca M. Ghiringhelli, David M. Ceperley,
    Int. J. Quantum Chem. 2013, 113, 2, 155-160.
    DOI: 10.1002/qua.24321
  4. A natural orbital functional based on an explicit approach of the two-electron cumulant,
    Mario Piris,
    Int. J. Quantum Chem. 2013, 113, 5, 620-630.
    DOI: 10.1002/qua.24020



Applied-DFT

  1. Intramolecular CH/π interactions in alkylaromatics: Monomer conformations for poly(3-alkylthiophene) atomistic models,
    Alberto Baggioli et al.
    Int. J. Quantum Chem. 2013.
    DOI: 10.1002/qua.24472
  2. Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory,
    Gloria Tabacchi, Ettore Fois, Davide Barreca, Alberto Gasparotto,
    Int. J. Quantum Chem. 2013.
    DOI: 10.1002/qua.24505
        see also
        Molecule-to-material by first principles,
        Rocio Cortes,
        MaterialsViews.com 2013.
  3. Effect of solvent on weak halogen bonds: Density functional theory calculations,
    Yunxiang Lu et al.,
    Int. J. Quantum Chem. 2012, 112, 5, 1421-1430.
    DOI: 10.1002/qua.23125

 

 

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