output
20022024
most citedAssessing the Performance of Recent Density Functionals for Bulk Solids

1k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2017Show all

6 papers · 1 filter

physics.chem-ph2017★ 8 cited

Casimir-Polder size consistency -- a constraint violated by some dispersion theories

Tim Gould, Julien Toulouse, János Ángyán +1

A key goal in quantum chemistry methods, whether ab initio or otherwise, is to achieve size consistency. In this manuscript we formulate the related idea of "Casimir-Polder size co…

cond-mat.mtrl-sci2017★ 79 cited

First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies

Feng Wu, Galatas Andrew, Ravishankar Sundararaman +2

Charged defects in 2D materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. Advancement of these technologies requires rati…

cond-mat.mtrl-sci2017

Extrinsic faulting in close packed crystal structures: Computational mechanics analysis

Ernesto Estevez-Rams, Raimundo Lora-Serrano, Arbelio Penton-Madrigal +1

Extrinsic faulting has been discussed previously within the so called difference method and random walk calculation. In this contribution is revisited under the framework of comput…

cond-mat.mes-hall2017★ 38 cited

Moiré pattern interlayer potentials in van der Waals materials from random-phase approximation calculations

Nicolas Leconte, Jeil Jung, Sébastien Lebègue +1

Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two dimensional material assemblies where lon…

physics.chem-ph2017★ 128 cited

A fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations

Tim Gould, Sébastien Lebègue, János G. Ángyán +1

By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van d…

cond-mat.mtrl-sci2017★ 17 cited

Long period helical structures and twist-grain boundary phases induced by non magnetic ion doping in Mn(Co,Rh)Ge chiral magnet

N. Martin, M. Deutsch, G. Chaboussant +6

We study the evolution of helical magnetism in MnGe chiral magnet upon partial substitution of Mn for non magnetic 3d-Co and 4d-Rh ions. At high doping levels, we observe spin heli…