New exchange-correlation density functionals: The role of the kinetic-energy density

Boese, A. Daniel; Handy, Nicholas C.

doi:10.1063/1.1476309

Cited by 447 publications

(338 citation statements)

References 46 publications

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“…We also examine a non-separable gradient approximation (NGA) [3], the recent N12 [22] functional. As representative functionals that use the kineticenergy density, we examine the τ HCTH [23], revTPSS [24], and M11-L [25] meta-GGAs, and the MN12-L [26] meta-NGA.…”

Section: Methods and Calculationsmentioning

confidence: 99%

“…As representative of the GH-GGA variety, we examine the archetypal B3PW91 [27], the popular B3LYP [28], PBE0 (also known as PBE1PBE) [29,30], mPW1PW [31], B97-2 [6], and SOGGA11-X [32] functionals. As representative of the GH-mGGA vari-ety, we examine the τ HCTHhyb [23], TPSSh [33], BMK [34], M06-HF [35], M06 [36], and M06-2X [36] functionals.…”

Section: Methods and Calculationsmentioning

confidence: 99%

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Choosing a density functional for static molecular polarizabilities

Kalugina

Thakkar

2015

Chemical Physics Letters

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Coupled-cluster calculations of static electronic dipole polarizabilities for 145 organic molecules are performed to create a reference data set. The molecules are composed from carbon, hydrogen, nitrogen, oxygen, fluorine, sulfur, chlorine, and bromine atoms. They range in size from triatomics to 14 atoms. The Hartree-Fock and 2nd-order Møller-Plesset methods and 34 density functionals, including local functionals, global hybrid functionals, and range-separated functionals of the long-range-corrected and screenedexchange varieties, are tested against this data set. On the basis of the test results, detailed recommendations are made for selecting density functionals for polarizability computations on relatively small organic molecules.

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Section: Methods and Calculationsmentioning

confidence: 99%

Section: Methods and Calculationsmentioning

confidence: 99%

Choosing a density functional for static molecular polarizabilities

Kalugina

Thakkar

2015

Chemical Physics Letters

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“…Some have gone further. 103,107 Some have, arguably, gone too far 108 ("20, 30, or even 50" parameters 108 ).…”

Section: Hybrid Functionalsmentioning

confidence: 99%

Perspective: Fifty years of density-functional theory in chemical physics

Becke

2014

The Journal of Chemical Physics

1,243

943

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Since its formal inception in 1964-1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with welldeveloped wave-function methods. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. KS-DFT might be lost. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development. © 2014 AIP Publishing LLC.

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“…For GGA functionals (the second rung), we selected BLYP [31][32][33], PBE [34,35], and HCTH [36][37][38]. From the third rung (the meta-GGA functionals), we include TPSS [39], s-HCTH [40], and M06-L [41]. The fourth rung (the hybrid functionals) is most strongly represented, as the functionals here may contain different admixtures of non-local exchange, which significantly modifies their performance.…”

Section: Choice Of the Exchange-correlation Functionalsmentioning

confidence: 99%

Avoiding pitfalls of a theoretical approach: the harmonic oscillator measure of aromaticity index from quantum chemistry calculations

2012

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The concept of the harmonic oscillator measure of aromaticity (HOMA) is based on comparing the geometrical parameters of a studied molecule with the parameters for an ideal aromatic system derived from bond lengths of the reference molecules. Nowadays, HOMA is routinely computed combining the geometries from quantum chemistry calculations with the experimentally based parameterization. Thus, obtained values of HOMA, however, are bound to suffer from inaccuracies of the theoretical methods and strongly depend on computational details. This could be avoided by obtaining both the input geometries and the parameters with the same theoretical method, but efficiency of the error compensation achieved in this way has not yet been probed. In our work, we have prepared a benchmark set of HOMA values for 25 cyclic hydrocarbons, based on the all core CCSD(T)/cc-pCVQ(T)Z geometries, and used it to investigate the impact of different choices of the exchangecorrelation functionals and basis sets on HOMA, calculated against the experimentally based (HOMA EP ) or the consistently calculated (HOMA CCP ) parameters. We show that using HOMA EP leads to large and unsystematic errors, and strong sensitivity to the choice of XC functional, basis set, and the experimental data for the reference geometry. This sensitivity is largely, although not completely attenuated in the consistent approach. We recommend the most suitable functionals for calculating HOMA in both approaches (HOMA EP and HOMA CCP ), and provide the HOMA parameters for 25 studied exchange-correlation functionals and two popular basis sets.

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New exchange-correlation density functionals: The role of the kinetic-energy density

Cited by 447 publications

References 46 publications

Choosing a density functional for static molecular polarizabilities

Choosing a density functional for static molecular polarizabilities

Perspective: Fifty years of density-functional theory in chemical physics

Avoiding pitfalls of a theoretical approach: the harmonic oscillator measure of aromaticity index from quantum chemistry calculations

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