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2021 - present

PhD in Physics, University of Basel

2019 - 2021

Master in Physics, University of Basel

2016 - 2019

Bachelor in computational physics University of Basel

• Accuracy of Charge Densities in Electronic Structure Calculations
  M. Gubler, M. R. Schäfer, J. Behler, S. Goedecker
  J. Chem. Phys. 162, 094103 (2025)

• Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
  M. Gubler, J. A. Finkler, S. R. Jensen, S. Goedecker and L. Frediani
  J. Phys. Chem. A 2025, 129, 5, 1469–1477

• Accelerating fourth-generation machine learning potentials by quasi-linear scaling particle mesh charge equilibration
  M. Gubler, J. A. Finkler, M. R. Schäfer, J. Behler and S. Goedecker
  J. Chem. Theory Comput. 2024, 20, 16, 7264–7271

• The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high T_c superconductivity
  M. Gubler, M Krummenacher, J. A. Finkler, J. A. Flores-Livas and S. Goedecker
  New J. Phys. 25 123008

• Efficient variable cell shape geometry optimization
  M. Gubler, M. Krummenacher, H. Huber and S. Goedecker
  Journal of Computational Physics: X 17 (2023) 100131

• Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides
  M. Gubler, J. A. Flores-Livas, A. Kozhevnikov, and S. Goedecker
  Phys. Rev. Materials 6, 014801, arXiv:2109.10019

• ASE compatible python interface to the SIRIUS library
  An easy to use interface to the SIRIUS librarary that creates a powerful ASE calculator capable of leveraging multiple CPUs and GPUs for efficient DFT plane wave calculations on modern HPC architectures.
• VCSQNM
  An implementation of the variable cell shape geometry optimization method in python, C++ and fortran.
• Minima Hopping
  An ASE compatible, MPI parallelized implementation of the Minima Hoppig method.
• PeriodicIO
  A collection of fortran routines that can parse a variety of file formats used in electronic structure codes.
• MRCHEM
  MRChem is a numerical real-space code for molecular electronic structure calculations within the self-consistent field (SCF) approximations of quantum chemistry (Hartree-Fock and Density Functional Theory).