Axel D. Becke

Professor

Killam Chair in Computational Science

Harry Shirreff Professor of Chemical Research

Email: axel.becke@dal.ca

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Recent Submissions

  • Nonempirical density functional for covalent and noncovalent interactions. 

    Becke, Axel D.. 2010. "Nonempirical density functional for covalent and noncovalent interactions.." Abstracts of Papers, 240th ACS National Meeting, Boston, MA, United States, August 22-26, 2010: -193.
    The exchange-hole dipole moment dispersion model of Becke and Johnson combined with the PW86 exchange GGA and the PBE correlation GGA comprise a nonempirical (almost) d. functional for covalent and noncovalent chem. Only ...
  • Real-space post-Hartree-Fock correlation models. 

    Becke, Axel D.. 2005. "Real-space post-Hartree-Fock correlation models.." Abstracts of Papers, 229th ACS National Meeting, San Diego, CA, United States, March 13-17, 2005: -269.
    The latest developments in our continuing efforts to model post-Hartree-Fock correlation energies will be reported. In particular, a novel and simple DFT model of the dispersion interaction between non-overlapping systems ...
  • Density-functional model of strong correlation. 

    Becke, Axel D.. 2011. "Density-functional model of strong correlation.." Abstracts of Papers, 242nd ACS National Meeting & Exposition, Denver, CO, United States, August 28-September 1, 2011: -13.
    A new d.-functional model of strong correlation (i.e. Correlation potential energy at infinite interelectronic coupling strength) will be introduced. Its use in the adiabatic connection formula of Kohn-Sham d.-functional ...
  • DFT: New methodologies, functionals, and interpretative tools. 

    Becke, Axel D.. 2000. "DFT: New methodologies, functionals, and interpretative tools.." Abstracts of Papers, 220th ACS National Meeting, Washington, DC, United States, August 20-24, 2000: -142.
    We are exploring new types of basis sets for the implementation of DFT, new classes of exchange-correlation functionals depending on second-order gradient variables (the Laplacian of the d. and the kinetic energy d.), and ...
  • Nondynamical correlation in Density-Functional Theory. 

    Becke, Axel D.. 2002. "Nondynamical correlation in Density-Functional Theory.." Abstracts of Papers, 223rd ACS National Meeting, Orlando, FL, United States, April 7-11, 2002: -045.
    Exchange-correlation d. functional approxns. account for nondynamical correlation in a simple and subtle way. This is the strength of contemporary DFT in most of its applications, but also a fundamental weakness in certain ...
  • Challenges in density-functional theory. 

    Becke, Axel D.. 1999. "Challenges in density-functional theory.." Book of Abstracts, 218th ACS National Meeting, New Orleans, Aug.22-26: -391.
    Current challenges in Kohn-Sham d.-functional theory will be discussed. Topics will include the following:- Multiparameter fits; reining in the no. of parameters.- Simulation of multicenter delocalized exchange using local ...
  • Van der Waals interactions from the exchange hole dipole moment. 

    Becke, Axel D., and Erin R. Johnson. 2006. "Van der Waals interactions from the exchange hole dipole moment.." Abstracts of Papers, 231st ACS National Meeting, Atlanta, GA, United States, March 26-30, 2006: -002.
    Despite its importance in chem., the Van der Waals (or dispersion) interaction is difficult to model accurately. Std. D. Functional Theory (DFT) methods, very popular in computational chem. today, do not include the necessary ...
  • Optimization of mechanical properties of chalcogenide glass-ceramics for use as optical components for the IR region. 

    Frischat, G. H., and A. Becke. 1991. "Optimization of mechanical properties of chalcogenide glass-ceramics for use as optical components for the IR region.." 3: 2281-2283
    The optical and mech. properties were studied for IR-transparent Te2Se7-xAsxI (x = 0-6) and 50ZrF4.33BaF2.10YF3.7AlF3 glasses and glass-ceramics. The load-dependent microhardness, elastic moduli, and fracture toughness of ...
  • Density-functional thermochemistry. 

    Becke, Axel D.. 1996. "Density-functional thermochemistry.." Book of Abstracts, 212th ACS National Meeting, Orlando, FL, August 25-29: -112.
    Kohn-Sham d.-functional theory is a remarkably useful thermochem. tool in a wide variety of chem. applications. When appropriately combined with Hartree-Fock theory, accuracy of a few kcal/mol is typically attainable. We ...
  • Kohn-Sham density-functional approach to strong correlations. 

    Becke, Axel D.. 2012. "Kohn-Sham density-functional approach to strong correlations.." Abstracts of Papers, 243rd ACS National Meeting & Exposition, San Diego, CA, United States, March 25-29, 2012: -242.
    A simple d. functional for the strong interaction limit of the exchange-correlation hole may be used to approx. the adiabatic connection in Kohn-Sham theory. Thus "strong" correlations may be amenable to a simple d.-functional ...
  • Density functional calculations of molecular bond energies. 

    Becke, A. D.. 1987. "Density functional calculations of molecular bond energies.." Density Matrices Density Funct., Proc. A. John Coleman Symp.: 443-455.
    The effect of non-local gradient-type correction terms on local d. approxn. (LDA) bond energies are studied. The gradient-cor. exchange-correlation functional of Langreth and Mehl (1983) and a semi-empirical exchange ...
  • Nonempirical density functional for covalent and noncovalent interactions. 

    Becke, Axel D.. 2010. "Nonempirical density functional for covalent and noncovalent interactions.." Abstracts of Papers, 240th ACS National Meeting, Boston, MA, United States, August 22-26, 2010: -193.
    The exchange-hole dipole moment dispersion model of Becke and Johnson combined with the PW86 exchange GGA and the PBE correlation GGA comprise a nonempirical (almost) d. functional for covalent and noncovalent chem. Only ...
  • Density-functional theory: Where do we go from here?. 

    Becke, Axel D.. 1997. "Density-functional theory: Where do we go from here?.." Book of Abstracts, 213th ACS National Meeting, San Francisco, April 13-17: -248.
    Despite the encouraging recent advances in Kohn-Sham DFT, systematic improvement of the exchange-correlation approxns. on which it depends remains elusive. As a result, the literature contains a confusing choice of functionals ...
  • The evolution of gradient corrections in density-functional theory. 

    Becke, Axel D.. 1998. "The evolution of gradient corrections in density-functional theory.." Book of Abstracts, 216th ACS National Meeting, Boston, August 23-27: -401.
    Kohn-Sham d.-functional theory with exchange-correlation approxns. depending on spindensities and their gradients has attracted great attention in recent years. For many applications, its accuracy approaches that of the ...
  • Theoretical study on the relative strengths of the metal-hydrogen and metal-methyl bonds in complexes of middle to late transition metals. 

    Ziegler, Tom, Vincenzo Tschinke, and Axel Becke. 1987. "Theoretical study on the relative strengths of the metal-hydrogen and metal-methyl bonds in complexes of middle to late transition metals.." Journal of the American Chemical Society 109(5): 1351-1358.
    MO calcns. based on d. functional theory were carried out on the homolytic metal-H and metal-Me bond energies for MX (M = Cr, Mo, Cu, Ag), MX+ (M = Mn, Tc, Zn, Cd), XM(CO)5 (M = Mn, Tc, Re), and XM(CO)4 (M = Co, Rh, Ir) ...
  • A Theoretical-Study on the Strength of Multiple Metal Metal Bonds in Binuclear Complexes and Transition-Metal Dimers by a Nonlocal Density Functional Method 

    ZIEGLER, T., V. TSCHINKE, and A. BECKE. 1987. "A Theoretical-Study on the Strength of Multiple Metal Metal Bonds in Binuclear Complexes and Transition-Metal Dimers by a Nonlocal Density Functional Method." Polyhedron 6(4): 685-693.
    No abstract available.
  • A real-space model of nondynamical correlation 

    Becke, AD. 2003. "A real-space model of nondynamical correlation." Journal of Chemical Physics 119(6): 2972-2977.
    Local density-functional exchange-correlation approximations perform remarkably well in simulating nondynamical or "left-right" correlation in molecular bonds. Yet, they do so in a haphazard and unintentional way. In this ...
  • Theoretical-Study on the Electronic and Molecular-Structures of (C5H5)M(L) (M = Rh, Ir, L = CO, PH3) and M(CO)4 (M = Ru, Os) and their Ability to Activate the C-H Bond in Methane 

    ZIEGLER, T., V. TSCHINKE, LY FAN, and AD BECKE. 1989. "Theoretical-Study on the Electronic and Molecular-Structures of (C5H5)M(L) (M = Rh, Ir, L = CO, PH3) and M(CO)4 (M = Ru, Os) and their Ability to Activate the C-H Bond in Methane." Journal of the American Chemical Society 111(26): 9177-9185.
    No abstract available.
  • Real-space post-Hartree-Fock correlation models 

    Becke, AD. 2005. "Real-space post-Hartree-Fock correlation models." Abstracts of Papers of the American Chemical Society 229: 797-U797.
    No abstract available.
  • Density functionals from the extended G2 test set: Second-order gradient corrections 

    Schmider, HL, and AD Becke. 1998. "Density functionals from the extended G2 test set: Second-order gradient corrections." Journal of Chemical Physics 109(19): 8188-8199.
    In a recent paper [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)], we applied a systematic method for the determination of exchange-correlation functionals within the generalized gradient approximation ...

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