M. Ångqvist, D. O. Lindroth, and P. Erhart
Optimization of the Thermoelectric Power Factor:
Coupling between Chemical Order and Transport Properties
Chemistry of Materials 28, 6877 (2016)
M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. Erhart
ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions
Advanced Theory and Simulations 2, 1900015 (2019)
V. Blum, G. L. W. Hart, M. J. Walorski, and A. Zunger
Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys
Physical Review B 72, 165113 (2005)
E. J. Candès and M. B. Wakin
An Introduction To Compressive Sampling
Signal Processing Magazine, IEEE 25, 201 (2008)
T. Goldstein and S. Osher
The Split Bregman Method for L1-Regularized Problems
SIAM Journal of Imaging Science 2, 323 (2009)
G. L. W. Hart and R. W. Forcade
Algorithm for generating derivative structures
Physical Review B 77, 224115 (2008)
G. L. W. Hart and R. W. Forcade
Generating derivative structures from multilattices: Algorithm and application to hcp alloys
Physical Review B 80, 014120 (2009)
D. B. Laks, L. G. Ferreira, S. Froyen, and A. Zunger
Efficient cluster expansion for substitutional systems
Phys. Rev. B 46, 12587 (1992)
D. P. Landau, S.-H. Tsai, and M. Exler
A new approach to Monte Carlo simulations in statistical physics: Wang-Landau sampling
American Journal of Physics 72, 1294 (2004)
T. Mueller and G. Ceder
Bayesian approach to cluster expansions
Physical Review B 80, 024103 (2009
L. J. Nelson, G. L. W. Hart, F. Zhou, and V. Ozoliņš
Compressive sensing as a new paradigm for model building
Physical Review B 87, 035125 (2013)
L. J. Nelson, V. Ozoliņš, C. S. Reese, F. Zhou, and G. L. W. Hart
Cluster expansion made easy with Bayesian compressive sensing
Physical Review B 88, 155105 (2013)
V. Ozoliņš, C. Wolverton, and Alex Zunger
Effects of anharmonic strain on the phase stability of epitaxial films and superlattices: Applications to noble metals
Phys. Rev. B 57, 4816 (1998)
J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd–Au–H
Acta Materialia 211, 116893 (2021)
J. M. Rahm, J. Löfgren, and P. Erhart
Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H
Acta Materialia 227, 117697 (2022)
B. Sadigh, and P. Erhart
Calculation of excess free energies of precipitates via direct thermodynamic integration across phase boundaries
Physical Review B 86, 134204 (2012)
J. M. Sanchez, F. Ducastelle, and D. Gratias
Generalized cluster description of multicomponent systems
Physica A 42, 334 (1984)
J. M. Sanchez
Cluster expansion and the configurational theory of alloys
Physical Review B 81, 224202 (2010)
A. van de Walle
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
Calphad 33, 266 (2009)
A. van de Walle, P. Tiwary, M. de Jong, D.L. Olmsted, M. Asta, A. Dick, D. Shin, Y. Wang, L.-Q. Chen, and Z.-K. Liu
Efficient stochastic generation of special quasirandom structures
Calphad 42, 13 (2013)
F. Wang and D. P. Landau
Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States
Physical Review Letters 86, 2050 (2001)
F. Wang and D. P. Landau
Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
Physical Review E 64, 056101 (2001)
A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard.
Special quasirandom structures
Physical Review Letters 65, 353 (1990)
R. Freitas, M. Asta and M. Koning
Nonequilibrium free-energy calculation of solids using LAMMPS
Computational Materials Science 112 Part A 333 (2016)

Also see this list of publications using icet.