Double-hybrid density-functional theory with meta-generalized-gradient approximations.

نویسندگان

  • Sidi M O Souvi
  • Kamal Sharkas
  • Julien Toulouse
چکیده

We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation density functionals. We construct several variants of one-parameter double-hybrid approximations using the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA functional and test them on test sets of atomization energies and reaction barrier heights. The most accurate variant uses the uniform coordinate scaling of the density and of the kinetic energy density in the correlation functional, and improves over both standard Kohn-Sham TPSS and second-order Møller-Plesset calculations.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Performance of a nonempirical meta-generalized gradient approximation density functional for excitation energies.

It is known that the adiabatic approximation in time-dependent density functional theory usually provides a good description of low-lying excitations of molecules. In the present work, the capability of the adiabatic nonempirical meta-generalized gradient approximation (meta-GGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) to describe atomic and molecular excitations is tested. The adiabati...

متن کامل

Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections.

We propose a long-range corrected hybrid meta-generalized-gradient approximation (GGA) functional, based on a global hybrid meta-GGA functional, M05 [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)], and empirical atom-atom dispersion corrections. Our resulting functional, ωM05-D, is shown to be accurate for a very wide range of applications, such as thermochemistry...

متن کامل

Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation

We approximate the exchange-correlation energy of density functional theory as a controlled extrapolation from the slowly varying limit. While generalized gradient approximations (GGA’s) require only the local density and its first gradient as input, our meta-GGA also requires the orbital kinetic energy density. Its exchange energy component recovers the fourth-order gradient expansion, while i...

متن کامل

Chemi - and Physisorption Together from a Semilocal Density Functional : Graphene on Ni ( 111

Submitted for the MAR13 Meeting of The American Physical Society Chemiand Physisorption Together from a Semilocal Density Functional: Graphene on Ni (111) JIANWEI SUN, BING XIAO, ADRIENN RUZSINSZKY, JOHN PERDEW, Tulane University, JOHN PERDEW TEAM — Conventional semilocal approximations of density functional theory at the level of local spin density approximation (LSDA) and generalized gradient...

متن کامل

Investigation of effect of magnetic ordering on structural and electronic properties of double perovskites Sr2BWO6 (B = Co, Ni, Cu) using ab initio method

Structural and electronic properties of double perovskites Sr2BWO6 (B = Co, Ni, Cu)  were studied  for each of three magnetic configurations nonmagnetic, ferromagnetic, and antiferromagnetic by using density functional theory in generalized gradient approximations (GGA) and strong correlation correction (GGA + U). Due to magnetic transition from antiferromagnetic to nonmagnetic phase, an electr...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • The Journal of chemical physics

دوره 140 8  شماره 

صفحات  -

تاریخ انتشار 2014