Solid state calculations using WIEN2k
By Karlheinz Schwarz, Peter Blaha. 2003
1,055 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/3bcea6a1dc7d8f6dd2a7a12abd6685378c450828
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In Atomic and Molecular Physics, and Optics
- Sebastian Wouters
- Garnet Kin-Lic Chan
- Sandeep Sharma
- James D. McClain
- Á. Pendás
- Sheng Guo
- M. Blanco
- Erin R. Johnson
In Electronic, Optical and Magnetic Materials
In Materials Chemistry
Citations in the corpus
- Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data (2011, methodology): “All results correspond to FPLAPW (Full Potential Linear Augmented Plane Waves) calculations in the LDA approximation, and have been done with the runwien interface [38] of the wien2k code (release 10) [39,40].”
- Critic: a new program for the topological analysis of solid-state electron densities (2009, methodology): “In this first public version, critic accepts two different types of electron densities: those obtained in a full-potential linearized augmented plane-waves (FPLAPW) calculation [24,25] using the WIEN2k package [26,27]; and those calculated using the ab initio perturbed ion (aiPI) formalism [28,29], ”
- PySCF: the Python‐based simulations of chemistry framework (2017, background): “PBC implementations typically use either plane waves 45–48 or local atomic functions 12,49–53 as the underlying orbital basis.”
- Critic2: A program for real-space analysis of quantum chemical interactions in solids (2014, methodology): “The new code accepts the crystal structure and one or more scalar fields in formats native to a number of popular electronic structure programs (WIEN2k [55,56], elk [57], PI [58,59], abinit [60,61], Quantum ESPRESSO [62], VASP [63,64], Gaussian [65], .”