Title	Publication Date	Language	Citations
On representing chemical environments	2013/05/28	English	203
Van der Waals density functionals applied to solids	2011/05/25	English	187
First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures	2008/10/14	English	165
Optimized norm-conserving Vanderbilt pseudopotentials	2013/08/19	English	143
Higher-accuracy van der Waals density functional	2010/08/04	English	135
Linear response approach to the calculation of the effective interaction parameters in theLDA+Umethod	2005/01/18	English	128
Crystal structure prediction via particle-swarm optimization	2010/09/28	English	106
Oxidation energies of transition metal oxides within theGGA+Uframework	2006/05/04	English	102
Real-space grid implementation of the projector augmented wave method	2005/01/21	English	87
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress	2004/04/07	English	87
Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates	2011/05/02	English	83
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation	2012/06/27	English	82
Necessary and sufficient elastic stability conditions in various crystal systems	2014/12/05	English	82
Linear optical properties in the projector-augmented wave methodology	2006/01/17	English	71
Recombination in polymer-fullerene bulk heterojunction solar cells	2010/12/16	English	65
Topological insulators with inversion symmetry	2007/07/02	English	65
Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus	2014/06/26	English	56
Nonlocal van der Waals density functional made simple and efficient	2013/01/31	English	56
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond	2007/09/21	English	53
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional	2014/01/13	English	52
Distributions of phonon lifetimes in Brillouin zones	2015/03/20	English	50
High-dimensional neural network potentials for metal surfaces: A prototype study for copper	2012/01/24	English	47
Dirac semimetal and topological phase transitions inA3Bi (A=Na, K, Rb)	2012/05/22	English	47
High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide	2011/04/22	English	47
Symmetry-dependent phonon renormalization in monolayer MoS2transistor	2012/04/06	English	46
Three-dimensional Dirac semimetal and quantum transport in Cd3As2	2013/09/23	English	46
van der Waals density functional made accurate	2014/03/10	English	45
Native point defects in ZnO	2007/10/04	English	43
Assessing the performance of recent density functionals for bulk solids	2009/04/10	English	42
First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications	2011/03/04	English	40