431 citations · 3.7k across the 59 of their papers we have counts for
59 papers
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Topological spiral magnetism in the Weyl semimetal SmAlSi
Xiaohan Yao Jonathan Gaudet, Rahul Verma, David E. Graf +13
Weyl electrons are intensely studied due to novel charge transport phenomena such as chiral anomaly, Fermi arcs, and photogalvanic effect. Recent theoretical works suggest that Wey…
Length-gauge optical matrix elements in WIEN2k
Oleg Rubel, Peter Blaha
Hybrid exchange-correlation functionals provide superior electronic structure and optical properties of semiconductors or insulators as compared to semilocal exchange-correlation p…
Correct and accurate polymorphic energy ordering of transition-metal monoxides obtained from semilocal and onsite-hybrid exchange-correlation approximations
Arghya Ghosh, Subrata Jana, Manish K Niranjan +5
The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density funct…
Implementation of self-consistent MGGA functionals in augmented plane wave based methods
Jan Doumont, Fabien Tran, Peter Blaha
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecu…
Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems
Leila Kalantari, Fabien Tran, Peter Blaha
In the context of the modified Becke-Johnson (mBJ) potential, we recently underlined that , the average of in the unit cell, has markedly…