Dr. Maximilian Amsler

Postdoc (March 2019 - February 2021)

Departement für Chemie, Biochemie und Pharmazie

Education and research

Since 2019:
Post-doctoral researcher with Prof. Dr. Ulrich Aschauer, University of Bern, Switzerland
2017 - 2019:
Postdoctoral researcher with Prof. Cyrus Umrigar, Prof. B. R. Van Dover, Prof. Michael Thompson, and Prof. Carla Gomes at Cornell University, Ithaca, NY
2015 - 2017:
Postdoctoral researcher with Prof. Chris Wolverton at Northwestern University, Evanston, IL
2009 - 2015:
PhD in theoretical physics (2012) and subsequent postdoctoral researcher with Prof. Stefan Goedecker at the University of Basel, Switzerland
2007 - 2009:
M.Sc. in physics, University of Basel, Switzerland
2004 - 2007:
B.Sc. in physics, University of Basel, Switzerland


  1.  Amsler, M. Thermodynamics and superconductivity of SxSe1-xH3Phys. Rev. B 201999 (6), 060102.
  2.  Singh, S.; Zanolli, Z.; Amsler, M.; Belhadji, B.; Sofo, J. O.; Verstraete, M. J.; Romero, A. H. Low energy phases of bilayer Bi predicted by structure search in two dimensionsarXiv:1901.05060 [cond-mat] 2019.
  3.  Amsler, M.; Ward, L.; Hegde, V. I.; Goesten, M. G.; Yi, X.; Wolverton, C. Ternary mixed-anion semiconductors with tunable band gaps from machine-learning and crystal structure predictionarXiv:1812.02708 [cond-mat] 2018.
  4.  Amsler, M.; Hegde, V. I.; Jacobsen, S. D.; Wolverton, C. Exploring the High-Pressure Materials GenomePhys. Rev. X 20188 (4), 041021.
  5.  Wang, D.; Amsler, M.; Hegde, V. I.; Saal, J. E.; Issa, A.; Zhou, B.-C.; Zeng, X.; Wolverton, C. Crystal structure, energetics, and phase stability of strengthening precipitates in Mg alloys: A first-principles studyActa Materialia 2018158, 65–78.
  6.  Rostami, S.; Amsler, M.; Ghasemi, S. A. Optimized symmetry functions for machine-learning interatomic potentials of multicomponent systemsThe Journal of Chemical Physics 2018149 (12), 124106.
  7.  Flores-Livas, J. A.; Tomerini, D.; Amsler, M.; Boziki, A.; Rothlisberger, U.; Goedecker, S. Emergence of hidden phases of methylammonium lead iodide CH3NH3PbI3 upon compressionPhys. Rev. Materials 20182 (8), 085201.
  8.  Lu, C.; Amsler, M.; Chen, C. Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO2Phys. Rev. B 201898 (5), 054102.
  9.  He, J.; Naghavi, S. S.; Hegde, V. I.; Amsler, M.; Wolverton, C. Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron RuleChem. Mater. 2018.
  10.  Kim, S.; Hegde, V. I.; Yao, Z.; Lu, Z.; Amsler, M.; He, J.; Hao, S.; Croy, J. R.; Lee, E.; Thackeray, M. M.; et al. First-principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and ElectrochemistryACS Appl. Mater. Interfaces 2018.
  11.  Mohr, S.; Eixarch, M.; Amsler, M.; Mantsinen, M. J.; Genovese, L. Linear scaling DFT calculations for large tungsten systems using an optimized local basisNuclear Materials and Energy 2018.
  12.  Amsler, M. Minima Hopping Method for Predicting Complex Structures and Chemical Reaction Pathways. In Handbook of Materials Modeling: Applications: Current and Emerging Materials; Andreoni, W., Yip, S., Eds.; Springer International Publishing: Cham, 2018; pp 1–20. 
  13.  Amsler, M.; Yao, Z.; Wolverton, C. Cubine, a Quasi Two-Dimensional Copper–Bismuth NanosheetChem. Mater. 201729 (22), 9819–9828.
  14.  Eivari, H. A.; Ghasemi, S. A.; Tahmasbi, H.; Rostami, S.; Faraji, S.; Rasoulkhani, R.; Goedecker, S.; Amsler, M. Two-Dimensional Hexagonal Sheet of TiO2Chem. Mater. 201729 (20), 8594–8603.
  15.  Powderly, K. M.; Clarke, S. M.; Amsler, M.; Wolverton, C.; Malliakas, C. D.; Meng, Y.; Jacobsen, S. D.; Freedman, D. E. High-pressure discovery of β-NiBiChem. Commun. 201753 (81), 11241–11244.
  16.  Amsler, M.; Wolverton, C. Dense superconducting phases of copper-bismuth at high pressurePhys. Rev. Materials 20171 (3), 031801.
  17.  Rasoulkhani, R.; Tahmasbi, H.; Ghasemi, S. A.; Faraji, S.; Rostami, S.; Amsler, M. Energy landscape of ZnO clusters and low-density polymorphsPhys. Rev. B 201796 (6), 064108.
  18.  Fisicaro, G.; Sicher, M.; Amsler, M.; Saha, S.; Genovese, L.; Goedecker, S. Surface reconstruction of fluorites in vacuum and aqueous environmentPhys. Rev. Materials 20171 (3), 033609.
  19.  Amsler, M.; Clarke, S. M.; Walsh, J. P. S.; Yu, T.; Wang, Y.; Meng, Y.; Jacobsen, S. D.; Wolverton, C.; Freedman, D. E. Creating Binary Cu–Bi Compounds via High-Pressure Synthesis: A Combined Experimental and Theoretical StudyChem. Mater. 201729(12), 5276–5285.
  20.  Ohno, S.; Aydemir, U.; Amsler, M.; Pöhls, J.-H.; Chanakian, S.; Zevalkink, A.; White, M. A.; Bux, S. K.; Wolverton, C.; Snyder, G. J. Achieving zT > 1 in Inexpensive Zintl Phase Ca9Zn4+xSb9 by Phase Boundary MappingAdv. Funct. Mater. 201727 (20), 1606361.
  21.  Amsler, M.; Naghavi, S. S.; Wolverton, C. Prediction of superconducting iron–bismuth intermetallic compounds at high pressureChem. Sci. 20178 (3), 2226–2234.
  22.  Faraji, S.; Ghasemi, S. A.; Rostami, S.; Rasoulkhani, R.; Schaefer, B.; Goedecker, S.; Amsler, M. High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoridePhys. Rev. B 201795 (10), 104105.
  23.  Amsler, M.; He, J.; Xia, Y.; Naghavi, S. S.; Hegde, V. I.; Hao, S.; Goedecker, S.; Ozoliņš, V.; Wolverton, C. Ultralow Thermal Conductivity in Full Heusler SemiconductorsPhys. Rev. Lett. 2016117 (4), 046602.
  24.  Flores-Livas, J. A.; Amsler, M.; Heil, C.; Sanna, A.; Boeri, L.; Profeta, G.; Wolverton, C.; Goedecker, S.; Gross, E. K. U. Superconductivity in metastable phases of phosphorus-hydride compounds under high pressurePhys. Rev. B 201693 (2), 020508.
  25.  Zhu, L.; Amsler, M.; Fuhrer, T.; Schaefer, B.; Faraji, S.; Rostami, S.; Ghasemi, S. A.; Sadeghi, A.; Grauzinyte, M.; Wolverton, C.; et al. A fingerprint based metric for measuring similarities of crystalline structuresThe Journal of Chemical Physics 2016144(3), 034203.
  26.  Valencia-Jaime, I.; Sarmiento-Pérez, R.; Botti, S.; Marques, M. A. L.; Amsler, M.; Goedecker, S.; Romero, A. H. Novel crystal structures for lithium–silicon alloy predicted by minima hopping methodJournal of Alloys and Compounds 2016655, 147–154.
  27.  Clarke, S. M.; Walsh, J. P. S.; Amsler, M.; Malliakas, C. D.; Yu, T.; Goedecker, S.; Wang, Y.; Wolverton, C.; Freedman, D. E. Discovery of a Superconducting Cu–Bi Intermetallic Compound by High-Pressure SynthesisAngew. Chem. Int. Ed. 201655 (43), 13446–13449.
  28.  Amsler, M.; Goedecker, S.; Zeier, W. G.; Snyder, G. J.; Wolverton, C.; Chaput, L. ZnSb Polymorphs with Improved Thermoelectric PropertiesChem. Mater. 201628 (9), 2912–2920.
  29.  Cerqueira, T. F. T.; Sarmiento-Pérez, R.; Amsler, M.; Nogueira, F.; Botti, S.; Marques, M. A. L. Materials Design On-the-FlyJ. Chem. Theory Comput. 201511 (8), 3955–3960.
  30.  Cerqueira, T. F. T.; Lin, S.; Amsler, M.; Goedecker, S.; Botti, S.; Marques, M. A. L. Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural PredictionChem. Mater. 201527 (13), 4562–4573.
  31.  Amsler, M.; Botti, S.; Marques, M. A. L.; Lenosky, T. J.; Goedecker, S. Low-density silicon allotropes for photovoltaic applicationsPhys. Rev. B 201592 (1), 014101.
  32.  Sarmiento-Pérez, R.; Cerqueira, T. F. T.; Valencia-Jaime, I.; Amsler, M.; Goedecker, S.; Romero, A. H.; Botti, S.; Marques, M. A. L. Novel Phases of Lithium-Aluminum Binaries from First-Principles Structural Search. J Chem Phys 2015142 (2), 024710.
  33.  Ghasemi, S. A.; Lenosky, T. J.; Amsler, M.; Sadeghi, A.; Genovese, L.; Goedecker, S. Energetic and vibrational analysis of hydrogenated silicon $m$ vacancies above saturationPhys. Rev. B 201490 (5), 054117.
  34.  Schaefer, B.; Pal, R.; Khetrapal, N. S.; Amsler, M.; Sadeghi, A.; Blum, V.; Zeng, X. C.; Goedecker, S.; Wang, L.-S. Isomerism and Structural Fluxionality in the Au26 and Au26– NanoclustersACS Nano 20148 (7), 7413–7422.
  35.  Schaefer, B.; Mohr, S.; Amsler, M.; Goedecker, S. Minima hopping guided path search: An efficient method for finding complex chemical reaction pathwaysThe Journal of Chemical Physics 2014140 (21), 214102.
  36.  Tran, H. D.; Amsler, M.; Botti, S.; Marques, M. A. L.; Goedecker, S. First-principles predicted low-energy structures of NaSc(BH4)4The Journal of Chemical Physics 2014140 (12), 124708.
  37.  Mohr, S.; Pochet, P.; Amsler, M.; Schaefer, B.; Sadeghi, A.; Genovese, L.; Goedecker, S. Boron aggregation in the ground states of boron-carbon fullerenesPhys. Rev. B201489 (4), 041404.
  38.  Amsler, M.; Flores-Livas, J. A.; Botti, S.; Marques, M. A. L.; Goedecker, S. Comment on ``Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach''Phys. Rev. Lett. 2014112 (19), 199801.
  39.  Amsler, M. K. Crystal structure prediction based on density functional theory. Thesis, University of Basel, 2014.
  40.  Sarmiento-Pérez, R.; Cerqueira, T. F. T.; Valencia-Jaime, I.; Amsler, M.; Goedecker, S.; Botti, S.; Marques, M. A. L.; Romero, A. H. Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural searchNew J. Phys. 201315 (11), 115007.
  41.  Amsler, M.; Botti, S.; Marques, M. A. L.; Goedecker, S. Conducting Boron Sheets Formed by the Reconstruction of the alpha-Boron (111) SurfacePhys. Rev. Lett. 2013111 (13), 136101.
  42.  Amsler, M.; Flores-Livas, J. A.; Marques, M. A. L.; Botti, S.; Goedecker, S. Prediction of a novel monoclinic carbon allotropeEur. Phys. J. B 201386 (9), 1–3.
  43.  Cerqueira, T. F. T.; Sarmiento-Pérez, R.; Trani, F.; Amsler, M.; Goedecker, S.; Marques, M. A. L.; Botti, S. The Crystal Structure of P-Type Transparent Conductive Oxide CuBO2. MRS Communications 20133 (3), 157–160.
  44.  Huan, T. D.; Amsler, M.; Sabatini, R.; Tuoc, V. N.; Le, N. B.; Woods, L. M.; Marzari, N.; Goedecker, S. Thermodynamic stability of alkali-metal–zinc double-cation borohydrides at low temperaturesPhys. Rev. B 201388 (2), 024108.
  45.  Botti, S.; Amsler, M.; Flores-Livas, J. A.; Ceria, P.; Goedecker, S.; Marques, M. A. L. Carbon structures and defect planes in diamond at high pressurePhys. Rev. B 201388 (1), 014102.
  46.  Huan, T. D.; Amsler, M.; Marques, M. A. L.; Botti, S.; Willand, A.; Goedecker, S. Low-Energy Polymeric Phases of AlanatesPhys. Rev. Lett. 2013110 (13), 135502.
  47.  Vergniory, M. G.; Marques, M. A. L.; Botti, S.; Amsler, M.; Goedecker, S.; Chulkov, E. V.; Ernst, A.; Romero, A. H. Comment on ``Topological Insulators in Ternary Compounds with a Honeycomb Lattice''Phys. Rev. Lett. 2013110 (12), 129701.
  48.  Huan, T. D.; Amsler, M.; Tuoc, V. N.; Willand, A.; Goedecker, S. Low-energy structures of zinc borohydride Zn(BH4)2Phys. Rev. B 201286 (22), 224110.
  49.  Botti, S.; Flores-Livas, J. A.; Amsler, M.; Goedecker, S.; Marques, M. A. L. Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applicationsPhys. Rev. B 201286 (12), 121204.
  50.  Amsler, M.; Flores-Livas, J. A.; Huan, T. D.; Botti, S.; Marques, M. A. L.; Goedecker, S. Novel Structural Motifs in Low Energy Phases of LiAlH4Phys. Rev. Lett. 2012108 (20), 205505.
  51.  Flores-Livas, J. A.; Lehtovaara, L.; Amsler, M.; Goedecker, S.; Pailhès, S.; Botti, S.; San Miguel, A.; Marques, M. A. L. Raman activity of sp3 carbon allotropes under pressure: A density functional theory studyPhys. Rev. B 201285 (15), 155428.
  52.  Flores-Livas, J. A.; Amsler, M.; Lenosky, T. J.; Lehtovaara, L.; Botti, S.; Marques, M. A. L.; Goedecker, S. High-Pressure Structures of Disilane and Their Superconducting PropertiesPhys. Rev. Lett. 2012108 (11), 117004.
  53.  Amsler, M.; Flores-Livas, J. A.; Lehtovaara, L.; Balima, F.; Ghasemi, S. A.; Machon, D.; Pailhès, S.; Willand, A.; Caliste, D.; Botti, S.; et al. Crystal Structure of Cold Compressed GraphitePhys. Rev. Lett. 2012108 (6), 065501.
  54.  De, S.; Willand, A.; Amsler, M.; Pochet, P.; Genovese, L.; Goedecker, S. Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and CarbonPhys. Rev. Lett. 2011106 (22), 225502.
  55.  Amsler, M.; Goedecker, S. Crystal structure prediction using the minima hopping methodThe Journal of Chemical Physics 2010133 (22), 224104.
  56.  Ghasemi, S. A.; Amsler, M.; Hennig, R. G.; Roy, S.; Goedecker, S.; Lenosky, T. J.; Umrigar, C. J.; Genovese, L.; Morishita, T.; Nishio, K. Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methodsPhys. Rev. B 201081 (21), 214107.
  57.  Amsler, M.; Ghasemi, S. A.; Goedecker, S.; Neelov, A.; Genovese, L. Adsorption of small NaCl clusters on surfaces of silicon nanostructuresNanotechnology 200920(44), 445301.