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- Joachim A. Paier, Martijn Marsman, Kerstin Hummer, Georg Kresse, Iann C Gerber, János G. Ángyán
- The Journal of chemical physics
- 2006

Hybrid Fock exchange/density functional theory functionals have shown to be very successful in describing a wide range of molecular properties. For periodic systems, however, the long-range nature of… (More)

- Joachim A. Paier, Robin Hirschl, Martijn Marsman, Georg Kresse
- The Journal of chemical physics
- 2005

Present local and semilocal functionals show significant errors, for instance, in the energetics of small molecules and in the description of band gaps. One possible solution to these problems is the… (More)

- Laurids Schimka, Judith Harl, +4 authors Georg Kresse
- Nature materials
- 2010

Kohn-Sham density functional theory is the workhorse computational method in materials and surface science. Unfortunately, most semilocal density functionals predict surfaces to be more stable than… (More)

- Kurt Lejaeghere, Gustav Bihlmayer, +66 authors Stefaan Cottenier
- Science
- 2016

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the… (More)

- Joachim A. Paier, Martijn Marsman, Georg Kresse
- The Journal of chemical physics
- 2007

The B3LYP hybrid functional has shown to successfully predict a wide range of molecular properties. For periodic systems, however, the failure to attain the exact homogeneous electron gas limit as… (More)

We have calculated static and dynamic response properties for several semiconducting and insulating solids using hybrid functionals, which admix a small fraction of nonlocal Fock exchange to an… (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)

The band structures and effective masses of III-V semiconductors InP, InAs, InSb, GaAs, and GaSb are calculated using the GW method, the Heyd, Scuseria, and Ernzerhof hybrid functional, and modified… (More)

- Kevin Leung, Martijn Marsman
- The Journal of chemical physics
- 2007

Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The ab initio molecular… (More)

- Martijn Marsman, Joachim A. Paier, Alessandro Stroppa, Georg Kresse
- Journal of physics. Condensed matter : an…
- 2008

We present an overview of the description of structural, thermochemical, and electronic properties of extended systems using several well known hybrid Hartree-Fock/density-functional-theory… (More)