Our latest publication is Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries (H. Lambert, A. Fekete, J.R. Kermode, and A. De Vita, Computer Physics Communications (2018), In Press).

The paper describes the Imeall package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated properties, equipped with a programmable application interface to interatomic potential calculators. The database adopts a general indexing system that allows storing arbitrary grain boundary structures for any crystalline material. The usefulness of the Imeall package is demonstrated by computing, storing, and analysing relaxed grain boundary structures for a dense range of low index orientation axis symmetric tilt and twist boundaries in α-iron for various interatomic potentials. The package’s capabilities are further demonstrated by carrying out automated structure generation, dislocation analysis, interstitial site detection, and impurity segregation energies across the grain boundary range. All computed atomistic properties are exposed via a web framework, providing open access to the grain boundary repository and the analytic tools suite.


Fig. 1. The general coordinate system for determining tilt and twist boundary planes and orientations using quaternion algebra.


Open access versions of our publications can be accessed from the PDF links below. In some cases, the publications will be available soon, after the publisher embargo.


H. Lambert, A. Fekete, J.R. Kermode, and A. De Vita
Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries
Computer Physics Communications (2018), In Press PDF

P. S. Schmidt and K. S. Thygesen
Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory
J. Phys. Chem. C 122, 4381 (2018) PDF

A. Gulans, A. Kozhevnikov, and C. Draxl,
Microhartree precision in density functional theory calculations
Phys. Rev. B 97, 161105(R) (2018). PDF


K. Kuhar, A. Crovetto, M. Pandey, K. S. Thygesen, B. Seger, P. C. Vesborg, O. Hansen, I. Chorkendorff, and K. W.  Jacobsen
Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3
Energy and Env. Sciences 10, 2579 (2017). Currently under embargo

R. García-Hernández
NOMAD: The Novel Materials Discovery Laboratory
Innovatives Supercomputing in Deutschland (InSiDE), 15(2), 124 (2017). PDF

L.M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, and M. Scheffler,
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats
npj Computational Materials 3, 46 (2017). PDF Supplementary Info

R. Biele, C.A. Rodríguez-Rosario, T. Frauenheim, A. Rubio
Controlling heat and particle currents in nanodevices by quantum observation
Quantum Materials 2, 38 (2017). PDF

F. Haque, S. Chenot, S. Stankic, J. Jupille, F. Viñes, F. Illas
ZnO Powders As Multi-Facet Single Crystals
Phys. Chem. Chem. Phys. 19, 10622 (2017). PDF

O. Lamiel-Garcia, K. C. Ko, J. Y. Lee, S. T. Bromley, F. Illas,
When anatase nanoparticles become bulk-like: Properties of realistic TiO2 nanoparticles in the 1 – 6 nm size range from all-electron relativistic density functional theory based calculations
J. Chem. Theory and Comput. 13, 1785 (2017). PDF

F. Viñes, O. Lamiel-Garcia, F. Illas, S. T. Bromley
Size Dependent Structural and Polymorphic Transitions in ZnO: from Nanocluster to Bulk
Nanoscale 9, 10067 (2017). PDF

M. Boley, B. R. Goldsmith, L. M. Ghiringhelli, J. Vreeken
Identifying consistent statements about numerical data with dispersion-corrected subgroup discovery
Data Min. Knowl. Discov. (2017). PDF

R. García-Hernández, D. Kranzlmüller
Virtual Reality Toolset for Material Science: NOMAD VR Tools
International Conference on Augmented Reality, Virtual Reality and Computer Graphics, AVR 2017: Augmented Reality, Virtual Reality, and Computer Graphics, 309-319. PDF

A. Glielmo, P. Sollich, A. De Vita
Accurate interatomic force fields via machine learning with covariant kernels
Phys. Rev. B 95, 214302 (2017). PDF

X. Liu, C. Kunkel, P. Ramírez de la Piscina, N. Homs, F. Viñes, F. Illas
Effective and Highly Selective CO Generation
from CO2 Using a Polycrystalline a-Mo2C Catalyst
ACS Catalysis 7, 4323 (2017). PDF

H. Shang, C. Carbogno, P. Rinke, M. Scheffler
Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space

Comp. Phys. Comm. 215, 26 (2017). PDF

A. Bhattacharya, C. Carbogno, B. Böhme, M. Baitinger, Y. Grin, M. Scheffler
Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking,
Phys. Rev. Lett. 118, 236401 (2017). PDF

C. Carbogno, R. Ramprasad, M. Scheffler
Ab Initio
Green-Kubo Approach for the Thermal Conductivity of Solids
Phys. Rev. Lett. 118, 175901 (2017). PDF

M. Gjerding, K. S. Thygesen
Band structure engineered layered metals for low-loss plasmonics
Nature Commun. 8, 15133 (2017). PDF

M. Troppenz, S. Rigamonti, C. Draxl
Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba8AlxSi46–x and Sr8AlxSi46–x

Chem. Mater 29, 2414 (2017). PDF

N.P. Bellafont, F. Viñes, W. Hieringer, F. Illas
Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP
J. Comput. Chem. 38, 518  (2017). PDF

F. Viñes, F. Illas
Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals
J. Comput. Chem. 38, 523 (2017). PDF

F. Viñes, O. Lamiel-Garcia, K.C. Ko, J.Y. Lee, F. Illas
Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides
J. Comput. Chem. 38, 781 (2017). PDF

P. Janthon, F. Viñes, J. Sirijaraensre, J. Limtrakul, F. Illas
Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion
J. Phys. Chem. C 121, 3970 (2017). PDF

S. Posada-Pérez, F. Viñes, R. Valero, J.A. Rodriguez, F. Illas
Adsorption and dissociation of molecular hydrogen on orthorhombic beta-Mo2C and cubic delta-MoC (001) surfaces

Surf. Sci. 656, 24 (2017). PDF

O. Lamiel-Garcia, A. Cuko, M. Calatayud, F. Illas, S. T. Bromley
Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals
Nanoscale 9, 1049 (2017). PDF

A. Cuko, A. Macià, M. Calatayud, S. T. Bromley
Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach,
Comp. Theor. Chem. 1102, 38 (2017). PDF available after Feb 2019

M. A. Zaidan, F. F. Canova, L. Laurson, A. S. Foster
Mixture of Clustered Bayesian Neural Networks for Modeling Friction Processes at the Nanoscale
J. Chem. Theory Comput. 13, 3 (2017). PDF

L. M. Ghiringhelli, J. Vybiral, E. Ahmetcik, R. Ouyang, S. V. Levchenko, C. Draxl, M. Scheffler
Learning physical descriptors for materials science by compressed sensing
New J. Phys. 19 023017 (2017). PDF 

B. R Goldsmith, M. Boley, J. Vreeken, M. Scheffler, L. M. Ghiringhelli
Uncovering structure-property relationships of materials by subgroup discovery,
New J. Phys. 19 013031 (2017). PDF

A. Hjorth Larsen, J. Jørgen Mortensen, J. Blomqvist et al. 
The Atomic Simulation Environment — A Python library for working with atoms
Psi-k Scientific Highlight Of The Month Jan 2017 No. 134  (2017). PDF



K. Lejaeghere et al.
Reproducibility in density functional theory calculations of solids
Science 351, aad3000-1 (2016). PDF (Reprint download password: Fritz-Haber)

D. Reta, I. de P. R. Moreira, F. Illas
Magnetic Coupling Constants in Three Electrons Three Centers Problems from Effective Hamiltonian Theory and Validation of Broken Symmetry-Based Approaches
J. Chem. Theory Comput. 12, 3228 (2016). PDF

S. Posada-Pérez, P. J. Ramírez, J. Evans, F. Viñes, P. Liu, F. Illas, J. A. Rodriguez
Highly Active Au/δ-MoC and Cu/δ-MoC Catalysts for the Conversion of CO2: The Metal/C Ratio as a Key Factor Defining Activity, Selectivity, and Stability 
J. Am. Chem. Soc. 138, 8269 (2016). PDF

D. Cho, K. Chul Ko, O. Lamiel-García, S. T. Bromley, J. Yong Lee, F. Illas
Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles

J. Chem. Theory Comput. 12, 3751 (2016). PDF

L. M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, M. Scheffler
Towards a Common Format for Computational Materials Science Data
Psi-k Scientific Highlight Of The Month, July No. 131 (2016). PDF

K.C. Ko, O. Lamiel-Garcia, J.Y. Lee, F. Illas
Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs
Phys. Chem. Chem. Phys. 18, 12357 (2016). PDF

H. Muñoz-Galán, F. Viñes, J. Gebhardt, A. Görling, F. Illas
The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches
Theor. Chem. Acc. 135, 165 (2016). PDF

S. Kim, K.C. Ko, J.Y. Lee, F. Illas
Single oxygen vacancies of (TiO2)35 as a prototype reduced nanoparticle: implication for photocatalytic activity
Phys. Chem. Chem. Phys. 18, 23755 (2016). PDF

H. Prats, P. Gamallo, F. Illas, R. Sayos
Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: Step sites do not always enhance the overall reactivity
J. Catal. 342, 75 (2016). PDF available after Oct 2018

F. Viñes, M. Bernechea, G. Konstantatos, F. Illas
Matildite versus schapbachite: First-principles investigation of the origin of photoactivity in AgBiS2
Phys. Rev. B 94 235203 (2016). PDF