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Andris Gulans
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Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
12832016
van der Waals Bonding in Layered Compounds from Advanced Density-Functional<? format?> First-Principles Calculations
T Björkman, A Gulans, AV Krasheninnikov, RM Nieminen
Physical review letters 108 (23), 235502, 2012
9942012
Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
A Gulans, S Kontur, C Meisenbichler, D Nabok, P Pavone, S Rigamonti, ...
Journal of Physics: Condensed Matter 26 (36), 363202, 2014
3872014
Electronic structure of boron nitride sheets doped with carbon from first-principles calculations
N Berseneva, A Gulans, AV Krasheninnikov, RM Nieminen
Physical Review B—Condensed Matter and Materials Physics 87 (3), 035404, 2013
2032013
Linear-scaling self-consistent implementation of the van der Waals density functional
A Gulans, MJ Puska, RM Nieminen
Physical Review B—Condensed Matter and Materials Physics 79 (20), 201105, 2009
1842009
Are we van der Waals ready?
T Björkman, A Gulans, AV Krasheninnikov, RM Nieminen
Journal of Physics: Condensed Matter 24 (42), 424218, 2012
1822012
Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au (111) surface
M Mura, A Gulans, T Thonhauser, L Kantorovich
Physical Chemistry Chemical Physics 12 (18), 4759-4767, 2010
1252010
Cathodoluminescence of Ge+, Si+, and O+ implanted SiO2 layers and the role of mobile oxygen in defect transformations
HJ Fitting, T Barfels, AN Trukhin, B Schmidt, A Gulans, A Von Czarnowski
Journal of Non-Crystalline Solids 303 (2), 218-231, 2002
1152002
Accurate all-electron quasiparticle energies employing the full-potential augmented plane-wave method
D Nabok, A Gulans, C Draxl
Physical Review B 94 (3), 035118, 2016
962016
L. Paula o, CJ Pickard, W. Poelmans, MIJ Probert, K. Refson, M. Richter, G
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
M. Rignanese, S. Saha, M. Sche ler, M. Schlipf, K. Schwarz, S. Sharma, F …, 2016
632016
Role of van der Waals forces in the adsorption and diffusion of organic molecules on an insulating surface
OH Pakarinen, JM Mativetsky, A Gulans, MJ Puska, AS Foster, P Grutter
Physical Review B—Condensed Matter and Materials Physics 80 (8), 085401, 2009
512009
Lennard‐Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations
M Kaukonen, A Gulans, P Havu, E Kauppinen
Journal of Computational Chemistry 33 (6), 652-658, 2012
492012
Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study
A Gulans, AV Krasheninnikov, MJ Puska, RM Nieminen
Physical Review B—Condensed Matter and Materials Physics 84 (2), 024114, 2011
452011
Microhartree precision in density functional theory calculations
A Gulans, A Kozhevnikov, C Draxl
Physical Review B 97 (16), 161105, 2018
372018
Ab initio calculation of wurtzite‐type GaN nanowires
A Gulans, I Tale
physica status solidi c 4 (3), 1197-1200, 2007
332007
Two‐Dimensional Nanostructured Growth of Nanoclusters and Molecules on Insulating Surfaces
C Barth, M Gingras, AS Foster, A Gulans, G Félix, T Hynninen, R Peresutti, ...
Advanced Materials 24 (24), 3228-3232, 2012
292012
Graphene-modulated photo-absorption in adsorbed azobenzene monolayers
Q Fu, C Cocchi, D Nabok, A Gulans, C Draxl
Physical Chemistry Chemical Physics 19 (8), 6196-6205, 2017
282017
Roadmap on electronic structure codes in the exascale era
V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, ...
Modelling and Simulation in Materials Science and Engineering 31 (6), 063301, 2023
262023
Towards numerically accurate many-body perturbation theory: Short-range correlation effects
A Gulans
The Journal of chemical physics 141 (16), 2014
262014
Adsorption structures of phenol on the surface calculated using density functional theory
K Johnston, A Gulans, T Verho, MJ Puska
Physical Review B—Condensed Matter and Materials Physics 81 (23), 235428, 2010
202010
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