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- Jianwei Sun, Adrienn Ruzsinszky, John P Perdew
- Physical review letters
- 2015

The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated… (More)

Van der Waals interactions are ubiquitous in different materials yet not always described properly by current theories. Now, researchers have determined how to accurately and efficiently treat… (More)

- Jianwei Sun, John P Perdew, Adrienn Ruzsinszky
- Proceedings of the National Academy of Sciences…
- 2015

Because of its useful accuracy and efficiency, density functional theory (DFT) is one of the most widely used electronic structure theories in physics, materials science, and chemistry. Only the… (More)

- Jianwei Sun, Robin Haunschild, Bing Xiao, Ireneusz W. Bulik, Gustavo E. Scuseria, John P Perdew
- The Journal of chemical physics
- 2013

We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical… (More)

- Jianwei Sun, Bing Yi Xiao, Adrienn Ruzsinszky
- The Journal of chemical physics
- 2012

We study for the first time the effect of the dependence of meta generalized gradient approximation (MGGA) for the exchange-correlation energy on its input, the kinetic energy density, through the… (More)

- Jianwei Sun, Bing Yi Xiao, +6 authors John P Perdew
- Physical review letters
- 2013

Computationally efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe… (More)

- Jianwei Sun, Martijn Marsman, +5 authors John P Perdew
- 2011

The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized-gradient-approximation (MGGA) and its revised version, the revTPSS, are implemented self-consistently within the framework of the… (More)

- John P Perdew, Weitao Yang, +11 authors Andreas Görling
- Proceedings of the National Academy of Sciences…
- 2017

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact… (More)

- John P Perdew, Adrienn Ruzsinszky, Lucian A. Constantin, Jianwei Sun, Gábor I. Csonka
- Journal of chemical theory and computation
- 2009

Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg-Kohn and Kohn-Sham theorems were proven for a Hamiltonian that is not… (More)