*undergraduate student co-author *graduate student co-author
87. Mark K. Transtrum, Gus L. W. Hart, Tyler J. Jarvis, Jared P. Whitehead, "Aliasing and Label-Independent Decomposition of Risk: Beyond the bias-variance trade-off," (submitted) [arXiv: 2408.08294]
86. C. Braxton Owens, Nithin Mathew, Tyce W. Olaveson, Jacob P. Tavenner, Edward M. Kober, Garritt J. Tucker, Gus L. W. Hart, Eric R. Homer, "Describe, Transform, Machine Learning: Feature Engineering for Grain Boundaries and Other Variable-Sized Atom Clusters," (submitted) npj Comp. Mat. [arXiv:2407.21228]
85. Lydia Harris Serafin, Ethan R. Cluff, Gus L.W. Hart, Eric R. Homer, "Grain boundary solute segregation across the 5D space of crystallographic character," Acta Mat. 283 120448 (15 January 2025) (pdf) [arXiv: 2405.10566]
84. Bruno Dobrovolski, C. Braxton Owens, Gus L. W. Hart, Eric R. Homer, Brandon Runnels, "Facet and energy predictions in grain boundaries: Lattice matching and molecular dynamics," Acta Mat. https://doi.org/10.1016/j.actamat.2024.119962 (May 2024).
83. Joshua F. Belot, Valentin Taufour, Stefano Sanvito, Gus L. W. Hart "Machine learning predictions of high-Curie-temperature materials," Appl. Phys. Lett. 123 042405 (Jul 2023). [arXiv, 2307.06879]
82. Yu Luo, Jason A. Meziere, German D. Samolyuk, Gus L. W. Hart, Mark R Daymond, Laurent Karim Béland, "A set of moment tensor potentials for zirconium with increasing complexity," 19 (19), 6848-6856 JCTC (2023). 10.1021/acs.jctc.3c00488. arXiv, 2306.00128.
81. Jason A. Meziere, Yuo Lo, Yi Xia, Laurent Karim Béland, Mark R. Daymond, and Gus L. W. Hart, "Accelerating training of MLIPs through small-cell training," Journal of Materials Research (2023), (Invited Paper FOCUS ISSUE: Machine-learned Potentials in Materials Research). https://doi.org/10.1557/s43578-023-01194-4 (pdf). arXiv, 2304.01314.
80. James P. Darby, Dávid P. Kovács, Ilyes Batatia, Miguel A. Caro, Gus L. W. Hart, Christoph Ortner, Gábor Csányi, "Tensor-reduced atomic density representations," Phys. Rev. Lett 131 028001 (Jul 2023), 2210.01705 (arXiv) .
79. Matthew J Patrick, Gregory S Rohrer, Ooraphan Chirayutthanasak, Sutatch Ratanaphan, Eric R Homer, Gus L.W. Hart, Yekaterina Epshteyn, Katayun Barmak, "Relative grain boundary energies from triple junction geometry: Limitations to assuming the Herring condition in nanocrystalline thin films," Acta Mat. 242 118476 (Jan 1 2023). [pdf]
78. Chandramouli Nyshadham, Jacob E. Hansen, Gus L.W. Hart, "Superalloys compositions including at least one ternary intermetallic compound and applications thereof," US Patent 11,214,851 (2022).
77. Eric R. Homer, Gus L.W. Hart, C. Braxton Owens, Derek M. Hensley, Jay C. Spendlove, Lydia Harris Serafin, "Examination of computed aluminum grain boundary structures and energies that span the 5D space of crystallographic character," Acta Mat. 234 118006 (Aug 2022). [pdf]
76. Jeremy J. Jorgensen, John E. Christensen, Tyler J. Jarvis, and Gus L. W. Hart, "A General Algorithm for Calculating Irreducible Brillouin Zones," Commun. Comput. Phys., 31 495–515. (Jan. 2022). [arXiv]
75. David Hicks, Michael J. Mehl, Marco Esters, Corey Oses, Ohad Levy, Gus L. W. Hart, Cormac Toher, and Stefano Curtarolo, "The AFLOW Library of Crystallographic Prototypes: Part 3," Comp. Mat. Sci. 199 110450 (Nov. 2021).
74. Gus L. W. Hart, Tim Mueller, Cormac Toher, and Stefano Curtarolo, "Machine Learning for Alloys," Nature Review Materials 6 730–755 (July 2021). [pdf]
73. Jeremy J. Jorgensen* and Gus L. W. Hart, "Effectiveness of smearing and tetrahedron methods: best practices in DFT codes," Model. Simul. Mater. Sci. Eng., (July 2021).
72. Conrad W. Rosenbrock*, Konstantin Gubaev*, Alexander V. Shapeev, Livia B. Pártay, Noam Bernstein, Gábor Csányi, and Gus L. W. Hart, "Machine-learned interatomic potentials for alloys and alloy phase diagrams," npj Computational Materials 7 Article number: 24 (Jan. 2021).
71. Kedar Manandhar, Yaoyu Ren, Drew Stasak, Huilong Hou, Dylan Kirsch, Suchismita Sarker, Apurva Mehta, Saydul Sardar, Muye Xiao, Jamie L. Weaver, Carlos León, Gus Hart, Takeshi Sunaoshi, John P. Lemmon, and Ichiro Takeuchi, "High-Throughput Exploration of Lithium-Alloy Protection Layers for High-Performance Lithium-Metal Batteries," ACS Applied Energy Materials 3 2547-2555 (Feb. 2020).
70. Wiley S. Morgan*, John E. Christensen*, Parker K. Hamilton*, Jeremy J. Jorgensen*, Branton J. Campbell, Gus L. W. Hart, Rodney W. Forcade, "Generalized regular k-point grid generation on the fly," Comp. Mat. Sci. 173 109340 (Feb. 2020). [pdf]
69. Eric R. Homer, Derek M. Hensley*, Conrad W. Rosenbrock*, Andrew H. Nguyen, and Gus L. W. Hart, "Machine-Learning Informed Representations for Grain Boundary Structures," Front. Mater. 6 168 (16 July 2019). [pdf]
68. Gus L. W. Hart, Jeremy J. Jorgensen*, Wiley S. Morgan*, and Rodney W. Forcade, "A robust algorithm for k-point grid generation and symmetry reduction," J. Phys. Commun. 3 065009 (2019). [pdf]
67. Chandramouli Nyshadham*, Matthias Rupp, Brayden Bekker*, Alexander V. Shapeev, Tim Mueller, Conrad W. Rosenbrock*, Gábor Csányi, David W. Wingate, and Gus L. W. Hart, "Machine-learned multi-system surrogate models for materials prediction," npj Comp. Mat. 5 51 (Jan. 2019). [pdf]
66. Konstantin Gubaev*, Evgeny V. Podryabinkin*, Gus L. W. Hart, Alexander V. Shapeev, "Accelerating high-throughput searches for new alloys with active learning of interatomic potentials," Comp. Mat. Sci. 156 148-156 (Jan. 2019). [pdf, arXiv]
65. Wiley S. Morgan*, Jeremy J. Jorgensen*, Bret C. Hess, Gus L. W. Hart, "Efficiency of Generalized Regular k-point Grids," Comp. Mat. Sci. 153 424-430 (Oct. 2018) . [pdf, arXiv]
64. Conrad W. Rosenbrock*, Eric Homer, Gus L. W. Hart, and Gabor Csanyi, "Discovering the Building Blocks of Atomic Systems using Machine Learning," npj Comp. Materials 3 29 (Aug 2017). [pdf, arXiv]
63. Andrew H. Nguyen, Conrad W. Rosenbrock*, C. Shane Reese, and Gus L. W. Hart, "Robustness of cluster expansion: Assessing the roles of relaxation and numerical error," Phys. Rev. B 96 014107 (July 2017). [arXiv, pdf]
62. Wiley S. Morgan*, Gus L. W. Hart, Rodney W. Forcade, "Generating derivative superstructures for systems with high configurational freedom," Comp. Mat. Sci. 136 144-149 (May 2017). [pdf]
61. Gus L. W. Hart, Lance J. Nelson, Branton J. Campbell, Richard R. Vanfleet, Marcel H. F. Sluiter, Jan H. Neethling, Ezra H. Olivier, Soraya Allies*, Candace I. Lang, Bryce Meredig, and Christopher Wolverton, "Revisiting the revised Ag-Pt phase diagram," Acta Materialia 124 325-332 (2017). [pdf]
60. Michael J. Mehl, David Hicks*, Cormac Toher, Ohad Levy, Robert M. Hanson, Gus L. W. Hart, and Stefano Curtarolo, "The AFLOW Library of Crystallographic Prototypes," Comp. Mat. Sci. 136S S1–S828(22 May 2017) . [pdf (91 MB), see online version at //aflow.org/CrystalDatabase/]
59. Mark K. Transtrum, Gus L. W. Hart, and Peng Qui, "Information Topology Identifies Emergent Model Classes," Phys. Rev. E. (submitted Jul. 2016). [arXiv]
58. Chandramouli Nyshadham*, Corey Oses*, Jacob E. Hansen*, Stefano Curtarolo, and Gus L. W. Hart, "A High-throughput Search for New Ternary Superalloys," Acta Materialia 122 438-447 (2017). [pdf, arXiv]
57. Conrad W. Rosenbrock*, Wiley S. Morgan*, Gus L. W. Hart, Stefano Curtarolo, Rodney W. Forcade, "Numerical Algorithm for Polya Enumeration Theorem," Journal of Experimental Algorithmics 21 1.11(Aug 2016). [pdf, arXiv]
56. Demet Usanmaz, Pinku Nath, Jose J. Plata, Gus L. W. Hart, Marco Buongiorno Nardelli, Marco Fornari, and Stefano Curtarolo, "First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides," Phys. Chem. Chem. Phys. 18 5005-5011 (Jan 6 2016).[pdf]
55. Mary Lyon, Scott D. Bergeson, Gus L. W. Hart, Michael S. Murillo, "Strongly-coupled plasmas formed from laser-heated solids," Sci. Reports 5 15693 (Oct. 27 2015). [pdf]
54. Camilo E. Calderon, Jose J. Plata, Cormac Toher, Corey Oses*, Ohad Levy, Marco Fornari, Amir Natan, Michael J. Mehl, Gus L. W. Hart, Marco Buongiorno Nardelli, Stefano Curtarolo, "The AFLOW standard for high-throughput materials science calculations," Comp. Mat. Sci. 108 233–238 (Oct. 2015). [pdf]
53. Michael J. Mehl, Daniel Finkenstadt, Christian Dane, Gus L. W. Hart, Stefano Curtarolo, "Finding the stable structures of N1-xWx with an ab initio high-throughput approach," Phys. Rev. B 91 184110 (May 2015). [pdf]
52. Chumani Mshumi*, Candace I. Lang, Lauren R. Richey*, KC Erb*, Conrad W. Rosenbrock*, Lance J. Nelson, Richard R. Vanfleet, Harold T. Stokes, Branton J. Campbell, and Gus L. W. Hart, "Revisiting the CuPt3 prototype and the L13 structure," Acta Mat. 73 326–336 (July 2014). [pdf]
51. Gus L. W. Hart, Stefano Curtarolo, Thaddeus B. Massalski, and Ohad Levy, "A comprehensive search for new phases and compounds in binary alloy systems based on platinum group metals, using a computational first principles approach," Phys. Rev. X 3 041035 (Dec. 30, 2013), [pdf]
50. Lance J. Nelson*, Vidvuds Ozolins, C. Shane Reese, Fei Zhou, Gus L. W. Hart, "Cluster expansion made easy with Bayesian compressive sensing," Phys. Rev. B 88, 155105 (Oct. 2013). [pdf]
49. S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, "The high-throughput highway to computational materials design," (invited review), Nat. Mat. 12, 191–201 (Feb. 2013). [pdf]
Related editorial: "Fuelling discovery by sharing," Nat. Mat. 12 173 (Feb. 2013).
48. Lance J. Nelson*, Gus L. W. Hart, Fei Zhou, and Vidvuds Ozolins, "Compressive sensing as a paradigm for building physics models," Phys. Rev. B 87 035125 (2013). [pdf]
47. Gus L. W. Hart, "Substitution with vision," Nature 491 674–675 (29 November 2012). [pdf]
46. Gus L. W. Hart, Lance J. Nelson*, and Rodney W. Forcade, "Generating derivative structures at a fixed concentration," Comp. Mat. Sci. 59 101-107 (Mar 2012) [pdf].
45. Stefano Curtarolo, Wahyu Setyawan, Gus L.W. Hart, Lance J. Nelson*, Michal Jahnatek, Roman V. Chepulskii, Richard H. Taylor*, Shidong Wang, Junkai Xue*, Kesong Yang, Ohad Levy, Michael J. Mehl, Harold T. Stokes, Denis O. Demchenko, and Dane Morgan, "AFLOW: An automatic framework for high-throughput materials discovery," Comp. Mat. Sci. 58, 212-226 (2012). [pdf]
44. Stefano Curtarolo, Wahyu Setyawan, Shidong Wang, Junkai Xue*, Kesong Yang, Richard H. Taylor*, Gus L.W. Hart, Stefano Sanvito, Marco Buongiorno-Nardelli, Natalio Mingo, and Ohad Levy, "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations,'' Comp. Mat. Sci. 58, 227-235 (2012). [pdf]
43. Lance J. Nelson*, Stefano Curtarolo, Gus L. W. Hart, "Ground-state characterizations of systems predicted to exhibit L11 or L13 crystal structures," Phys. Rev. B 85, 054203 (2012). [pdf]
42. Ohad Levy, Junkai Xue*, Shidong Wang, Gus L. W. Hart, and Stefano Curtarolo, "Stable ordered structures of binary technetium alloys from first principles," Phys. Rev. B 85, 012201 (2012). [pdf]
41. Michal Jahnatek, Ohad Levy, Gus L. W. Hart, Lance J. Nelson*, Roman V. Chepulskii, J. Xue*, and Stefano Curtarolo, "Ordered phases in ruthenium binary alloys from high-throughput first principles," Phys. Rev. B 84, 214110 (Dec. 2011). [pdf]
40. Derek A. Carr*, Jacquiline Corbitt*, Gregory R. Hart*, Erin Gilmartin*, Gus L. W. Hart, "Finding new phases for precipitate-hardening in platinum and palladium alloys," Comp. Mat. Sci. 51 331–339 (2011). [pdf]
39. Richard H. Taylor*, Stefano Curtarolo, Gus L. W. Hart, "Guiding the experimental discovery of novel magnesium alloys," Phys. Rev. B 84 084101 (2011). [pdf]
38. Tobias C. Kerscher*, Stefan Müller, Quinn O. Snell, Gus L.W. Hart, "Large-Scale Lattice Gas Monte Carlo Simulations for the Generalized Ising Model," ipdps 1234-1241, IEEE International Parallel & Distributed Processing Symposium (2011).
37. Ohad Levy, Michal Jahntek, Roman V. Chepulskii, Gus L. W. Hart, and Stefano Curtarolo, "Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations" J. Am. Chem. Soc 133 (1) 158–163 (Jan. 2011). [pdf]
36. Michael J. Mehl, Gus L. W. Hart, and Stefano Curtarolo, "Density functional study of L10-alphaIrV transition in IrV and RhV," J. of Alloys and Comp. 509 560-567 (Jan. 2011). [pdf]
35. Ohad Levy, Gus L.W. Hart, and Stefano Curtarolo, "Structure maps for hcp metals from first principles calculations," Phys. Rev. B 81 174106 (May 2010). [pdf] (selected as an "Editor's Suggestion")
34. Richard H. Taylor*, Stefano Curtarolo, and Gus L. W. Hart, "Occurrences of the Pt8Ti structure in unexpected systems," J. Am. Chem. Soc. 132 (19) 6851–6854 (Apr. 2010) . [pdf]
33. Ohad Levy, Gus L. W. Hart, and Stefano Curtarolo, "Hafnium binary alloys from experiments and first-principles," Acta Mat. 58 2887-2897(May 2010). [pdf]
32. Björn Arnold*, Alejandro Diaz-Ortiz, Gus L. W. Hart, Helmut Dosch, "Structure-property maps and optimal inversion in configurational thermodynamics," Phys. Rev. B 81 094116 (March 2010). [pdf]
31. Ohad Levy, Gus L. W. Hart, and Stefano Curtarolo, "Uncovering Compounds by Synergy of Cluster Expansion and High-Throughput Methods," J. Am. Chem. Soc. 132 (13) 4830–4833 (2010). [pdf]
30. Ohad Levy, Roman Chepulskyy, Gus L. W. Hart, and Stefano Curtarolo, "The new face of rhodium alloys: revealing ordered structures from first principles," J. Am. Chem. Soc. 132 (2) 833-837 (2010).[pdf]
29. Richard H. Taylor*, Stefano Curtarolo, and Gus L. W. Hart, "Ordered Magnesium-Lithium Alloys: First-Principles Predictions," Phys. Rev. B 81 024112 (Jan. 2010). [pdf]
28. Gus L. W. Hart and Rodney W. Forcade, "Generating derivative structures from multilattices: Application to hcp alloys," Phys. Rev. B80 014120 (July 2009). [pdf] (selected as an "Editor's Suggestion")
27. Gus L. W. Hart, "Verifying predictions of the L13 crystal structure in Cd-Pt and Pd-Pt by exhaustive enumeration," Phys. Rev. B 80 014106 (July 2009). [pdf].
26. Daniel Lerch*, Ole Wieckhorst*, Gus L. W. Hart, Rodney W. Forcade, and Stefan Mueller, "UNCLE: a Code for Constructing Cluster Expansions for Arbitrary Lattices with Minimal User-input," Modell. and Sim. in Mat. Sci. and Eng. 17 055003 May 2009. [pdf]
25. Stefan Bärthlein*, Elke Winning*, Gus L. W. Hart, and S. Müller "Stability and instability of long-period superstructures in binary Cu-Pd alloys: a first principles study," Acta Materialia, 57 1660 (March 2009). [pdf]
24. Benjamin J. Wilson*, Gus L. W. Hart, and Allen C. Parcell, "Cardiac Inter-Beat Interval Complexity Is Influenced By Physical Activity," Medical Physiology Online, Jan. 1 2009. [pdf]
23. Gus L. W. Hart, "Out of the scalar sandbox," Nature Materials 7 426-427 (June 2008). [pdf]
22. Gus L. W. Hart and Rodney W. Forcade, "Algorithm for generating derivative structures," Phys. Rev. B 77 224115 (26 June 2008). [pdf] (selected as an "Editor's Suggestion")
21. Gus L. W. Hart, "Where are Nature's missing structures?," Nature Materials 6 941-945 (Dec. 2007). [pdf]
20. S. Bärthlein*, Gus L. W. Hart, A. Zunger and S. Müller, "Reinterpreting the Cu–Pd phase diagram based on new ground-state predictions," J. Phys.: Condens. Matter 19, 032201 (24 January 2007). [pdf]
19. Brian Kolb*, Stefan Mueller, David Botts* and Gus L. W. Hart "Ordering tendencies in the binary alloys of Rh, Pd, Ir, and Pt," Phys. Rev. B 74 144206 (30 Oct. 2006). [pdf].
18. Kwiseon Kim, Peter A. Graf, Wesley B. Jones and Gus L. W. Hart, "Direct enumeration of alloy configurations for electronic structural properties," Appl. Phys. Lett. 87, 243111 (08 Dec. 2005). [pdf] (Copyright (2005) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the American Institute of Physics.)
17. Volker Blum, Gus L. W. Hart, Michael Walorski*, and Alex Zunger, "Using genetic algorithms to develop model Hamiltonians: Applications to the generalized Ising model," Phys. Rev. B 72 165113 (26 Oct. 2005). [pdf]
16. Brian Kolb* and Gus L. W. Hart, "Nonmetal ordering in TiC1-xNx: Ground-state structure and the effects of finite temperature" Phys. Rev. B Phys. Rev. B 72, 224207 (19 Dec. 2005). [pdf]
15. G. L. W. Hart, Volker Blum, Michael J. Walorski*, and A. Zunger, "Evolutionary Approach for Determination of First-Principles Hamiltonians," Nature Materials 4, 391-394 (01 May 2005). [pdf]
14. G. L. W. Hart, B. M. Klein, Shanadeen Begay*, "Electronic Origins of Non-stoichiometry and Vacancy Ordering in TiC and TiN," in Complex Inorganic Solids: Structural, Stability, and Magnetic Properties of Alloys, P. E. A. Turchi, A. Gonis, K. Rajan, and A. Meike (Eds.), Springer (Berlin 2005). [pdf]
13. Chris Varney* and G. L. W. Hart, "A Coherency Strain Model for Hexagonal-Close-Packed Alloys," TMS Letters 1, 35 (2004). [pdf]
12. Laurian Escalanti* and G. L. W. Hart, "Boron alloying in GaN," Appl. Phys. Lett. 84 705 (Feb. 2 2004). [pdf]
11. M. Sanati, G. L. W. Hart, and A. Zunger, "Ordering Tendencies in Octahedral MgO-ZnO Alloys," Phys. Rev. B 68 155210 (24 Oct. 2003). [pdf]
10. P. R. C. Kent, G. L. W. Hart, and A. Zunger, "Strain-modified energies of the valence and conduction band of zincblende GaN, GaP, GaAs, InN, InP, InAs, and optical bowing of epitaxially strained and bulk-relaxed InGaN alloys," Appl. Phys. Lett. 81 4377 (2 Dec. 2002). [pdf] (Copyright (2002) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the American Institute of Physics.)
9. A. Zunger, L. Wang, G. L. W. Hart, and M. Sanati, "Obtaining Ising-Like Expansions of Binary Alloys from First-Principles," Modelling and Simulation in Materials Science and Engineering 10 685-706 (October 2002). [pdf]
8. K. Kim, G. L. W. Hart, and A. Zunger, "Negative Band Gap Bowing in Epitaxial InAs/GaAs Alloys and Predicted Band Offsets of the Strained Binaries and Alloys on Various Substrates," Appl. Phys. Lett. 80 3105 (29 April 2002). [pdf]
7. G. L. W. Hart and A. Zunger, "Origins of Non-stoichiometry and Vacancy Ordering in Sc1-xVacxS," Phys. Rev. Lett. 87 275508 (2001). [pdf]
6. J. E. Klepeis, O. Beckstein, O. Pankratov, and G. L. W. Hart, "Chemical Bonding, Elasticity, and Valence Force Field Models: A Case Study for a-Pt2Si and PtSi," Phys. Rev. B 64 155110 (2001). [pdf]
5. O. Beckstein, J. E. Klepeis, G. L. W. Hart, and O. Pankratov, “First-Principles Elastic Constants and Electronic Structure of a-Pt2Si and PtSi,” Phys. Rev. B 63 134112 (2001). [pdf]
4. G. L. W. Hart and A. Zunger “BAs–GaAs Semiconductor Alloys as a Photovoltaic Alternative to Nitride Alloys,” in National Center for Photovoltaics Program Review (Conference Proceedings 2000).
3. G. L. W. Hart and A. Zunger, “BAs and Boride III–V alloys,” Phys. Rev. B 62, 13522 (2000). [pdf]
2. G. L. W. Hart and B. M. Klein, “Phonon Instabilities in MoC and MoN,” Phys. Rev. B 61, 3151 (2000). [pdf]
1. G. L. W. Hart, W. E. Pickett, E. Z. Kurmaev, D. Hartmann, A. Moewes, M. Neumann, D. L. Ederer, R. Endoh, K. Taniguchi, and S. Nagata, “Electronic Structure of Cu1-xNixRh2S4 and CuRh2Se4: Band Structure Calculations, X-ray Photoemission and Fluorescence Measurements,” Phys. Rev. B 61, 4230 (2000). [pdf]