@article{13251,
  abstract     = {A rotating organic cation and a dynamically disordered soft inorganic cage are the hallmark features of organic-inorganic lead-halide perovskites. Understanding the interplay between these two subsystems is a challenging problem, but it is this coupling that is widely conjectured to be responsible for the unique behavior of photocarriers in these materials. In this work, we use the fact that the polarizability of the organic cation strongly depends on the ambient electrostatic environment to put the molecule forward as a sensitive probe of the local crystal fields inside the lattice cell. We measure the average polarizability of the C/N–H bond stretching mode by means of infrared spectroscopy, which allows us to deduce the character of the motion of the cation molecule, find the magnitude of the local crystal field, and place an estimate on the strength of the hydrogen bond between the hydrogen and halide atoms. Our results pave the way for understanding electric fields in lead-halide perovskites using infrared bond spectroscopy.},
  author       = {Wei, Yujing and Volosniev, Artem and Lorenc, Dusan and Zhumekenov, Ayan A. and Bakr, Osman M. and Lemeshko, Mikhail and Alpichshev, Zhanybek},
  issn         = {1948-7185},
  journal      = {The Journal of Physical Chemistry Letters},
  keywords     = {General Materials Science, Physical and Theoretical Chemistry},
  number       = {27},
  pages        = {6309--6314},
  publisher    = {American Chemical Society},
  title        = {{Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites}},
  doi          = {10.1021/acs.jpclett.3c01158},
  volume       = {14},
  year         = {2023},
}

@article{14261,
  abstract     = {In this work, a generalized, adapted Numerov implementation capable of determining band structures of periodic quantum systems is outlined. Based on the input potential, the presented approach numerically solves the Schrödinger equation in position space at each momentum space point. Thus, in addition to the band structure, the method inherently provides information about the state functions and probability densities in position space at each momentum space point considered. The generalized, adapted Numerov framework provided reliable estimates for a variety of increasingly complex test suites in one, two, and three dimensions. The accuracy of the proposed methodology was benchmarked against results obtained for the analytically solvable Kronig-Penney model. Furthermore, the presented numerical solver was applied to a model potential representing a 2D optical lattice being a challenging application relevant, for example, in the field of quantum computing.},
  author       = {Gamper, Jakob and Kluibenschedl, Florian and Weiss, Alexander K.H. and Hofer, Thomas S.},
  issn         = {1948-7185},
  journal      = {Journal of Physical Chemistry Letters},
  number       = {33},
  pages        = {7395--7403},
  publisher    = {American Chemical Society},
  title        = {{Accessing position space wave functions in band structure calculations of periodic systems - a generalized, adapted numerov implementation for one-, two-, and three-dimensional quantum problems}},
  doi          = {10.1021/acs.jpclett.3c01707},
  volume       = {14},
  year         = {2023},
}

@article{9681,
  abstract     = {One of the most prominent consequences of the quantum nature of light atomic nuclei is that their kinetic energy does not follow a Maxwell–Boltzmann distribution. Deep inelastic neutron scattering (DINS) experiments can measure this effect. Thus, the nuclear quantum kinetic energy can be probed directly in both ordered and disordered samples. However, the relation between the quantum kinetic energy and the atomic environment is a very indirect one, and cross-validation with theoretical modeling is therefore urgently needed. Here, we use state of the art path integral molecular dynamics techniques to compute the kinetic energy of hydrogen and oxygen nuclei in liquid, solid, and gas-phase water close to the triple point, comparing three different interatomic potentials and validating our results against equilibrium isotope fractionation measurements. We will then show how accurate simulations can draw a link between extremely precise fractionation experiments and DINS, therefore establishing a reliable benchmark for future measurements and providing key insights to increase further the accuracy of interatomic potentials for water.},
  author       = {Cheng, Bingqing and Behler, Jörg and Ceriotti, Michele},
  issn         = {1948-7185},
  journal      = {The Journal of Physical Chemistry Letters},
  number       = {12},
  pages        = {2210--2215},
  publisher    = {American Chemical Society},
  title        = {{Nuclear quantum effects in water at the triple point: Using theory as a link between experiments}},
  doi          = {10.1021/acs.jpclett.6b00729},
  volume       = {7},
  year         = {2016},
}