Ralf Drautz

发表

BOPcat software package for the construction and testing of tight-binding models and bond-order potentials

Thomas Hammerschmidt, Alvin Noe Ladines, Ralf Drautz, 2019, Computational Materials Science.

Cluster expansions in multicomponent systems: precise expansions from noisy databases

Ralf Drautz, Alejandro Díaz-Ortiz, Helmut Dosch, 2007, Journal of physics. Condensed matter : an Institute of Physics journal.

pyiron: An integrated development environment for computational materials science

Jörg Neugebauer, Tilmann Hickel, Jan Janssen, 2019, Computational Materials Science.

Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP

Godehard Sutmann, Carlos Teijeiro, Thomas Hammerschmidt, 2019, Int. J. High Perform. Comput. Appl..

Atomic Cluster Expansion: Completeness, Efficiency and Stability

Markus Bachmayr, Genevieve Dusson, Simon Etter, 2019 .

Predicting structure zone diagrams for thin film synthesis by generative machine learning

Ralf Drautz, Yury Lysogorskiy, Lars Banko, 2019, Communications Materials.

Predicting structure zone diagrams for thin film synthesis by generative machine learning

Ralf Drautz, Yury Lysogorskiy, Lars Banko, 2020, Communications Materials.

BOPfox program for tight-binding and analytic bond-order potential calculations

N. Wang, Carlos Teijeiro, Marvella E. Ford, 2018, Comput. Phys. Commun..

Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations

Godehard Sutmann, Carlos Teijeiro, Thomas Hammerschmidt, 2016, Comput. Phys. Commun..

Valence-dependent analytic bond-order potential for transition metals

Ralf Drautz, David G. Pettifor, D. Pettifor, 2006 .

Reduced tight-binding models for elemental Si and N, and ordered binary Si-N systems

Aleksey N. Kolmogorov, M. Reese, Ralf Drautz, 2015 .

Bond-order potential for silicon

Haydn N. G. Wadley, Ralf Drautz, David G. Pettifor, 2007 .

Ordering and magnetism in Fe-Co: dense sequence of ground-state structures.

Helmut Dosch, Ralf Drautz, Alejandro Díaz-Ortiz, 2004, Physical review letters.

Three-Parameter Crystal-Structure Prediction for sp-d-Valent Compounds

Thomas Hammerschmidt, Ralf Drautz, R. Drautz, 2016 .

Analytic bond-order potential for predicting structural trends across the sp-valent elements

Haydn N. G. Wadley, Ralf Drautz, David G. Pettifor, 2005 .

Analytic bond-order potential for the gallium arsenide system

Haydn N. G. Wadley, Ralf Drautz, David G. Pettifor, 2006 .

Structure and magnetism in bcc-based iron-cobalt alloys

Helmut Dosch, Ralf Drautz, Juan M Sanchez, 2006 .

Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer

Ralf Drautz, 2020 .

Bond-order potentials: derivation and parameterization for refractory elements

Thomas Hammerschmidt, Ralf Drautz, David G. Pettifor, 2015 .

Complexity analysis of simulations with analytic bond-order potentials

Godehard Sutmann, Carlos Teijeiro, Thomas Hammerschmidt, 2016 .

TCP phase predictions in Ni-based superalloys: Structure maps revisited

Ralf Drautz, David G. Pettifor, B. Seiser, 2011 .

High-throughput study of the structural stability and thermoelectric properties of transition metal silicides

Georg K. H. Madsen, Ralf Drautz, R. Drautz, 2013 .

Optimized orthogonal tight-binding basis: Application to iron

Georg K. H. Madsen, Ralf Drautz, R. Drautz, 2011 .

Magnetism and thermodynamics of defect-free Fe-Cr alloys

Ralf Drautz, Michael W. Finnis, T. P. C. Klaver, 2006 .

Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W

Thomas Hammerschmidt, Ralf Drautz, Jutta Rogal, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

From electrons to materials

Thomas Hammerschmidt, Georg K. H. Madsen, Ralf Drautz, 2011 .

Spontaneous L12 Order at Ni90Al10(110) Surfaces

Helmut Dosch, Ralf Drautz, R. Drautz, 2001 .

Obtaining cluster expansion coefficients in ab initio thermodynamics of multicomponent lattice-gas systems

Ralf Drautz, Alejandro Díaz-Ortiz, R. Drautz, 2006 .

Atomic cluster expansion for accurate and transferable interatomic potentials

Ralf Drautz, R. Drautz, 2019, Physical Review B.

Convergence of an analytic bond-order potential for collinear magnetism in Fe

Thomas Hammerschmidt, Ralf Drautz, David G. Pettifor, 2014 .

Non-collinear magnetism with analytic Bond-Order Potentials

Ralf Drautz, D. Pettifor, R. Drautz, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

Valence-dependent analytic bond-order potential for magnetic transition metals

Ralf Drautz, David G. Pettifor, D. Pettifor, 2011 .

Magnetic analytic bond-order potential for modeling the different phases of Mn at zero Kelvin

Ralf Drautz, David G. Pettifor, John F. Drain, 2014 .

Monte Carlo study of thermodynamic properties and clustering in the bcc Fe-Cr system

Ralf Drautz, T. P. C. Klaver, Duc Nguyen-Manh, 2007 .

Analytic bond-order potentials for modelling the growth of semiconductor thin films

Haydn N. G. Wadley, Ralf Drautz, David G. Pettifor, 2007 .

DFT-based tight-binding modeling of iron-carbon

Georg K. H. Madsen, Ralf Drautz, Nicholas Hatcher, 2012 .