---
_id: '12938'
abstract:
- lang: eng
  text: In this work, a feed-forward artificial neural network (FF-ANN) design capable
    of locating eigensolutions to Schrödinger's equation via self-supervised learning
    is outlined. Based on the input potential determining the nature of the quantum
    problem, the presented FF-ANN strategy identifies valid solutions solely by minimizing
    Schrödinger's equation encoded in a suitably designed global loss function. In
    addition to benchmark calculations of prototype systems with known analytical
    solutions, the outlined methodology was also applied to experimentally accessible
    quantum systems, such as the vibrational states of molecular hydrogen H2 and its
    isotopologues HD and D2 as well as the torsional tunnel splitting in the phenol
    molecule. It is shown that in conjunction with the use of SIREN activation functions
    a high accuracy in the energy eigenvalues and wavefunctions is achieved without
    the requirement to adjust the implementation to the vastly different range of
    input potentials, thereby even considering problems under periodic boundary conditions.
article_processing_charge: No
article_type: original
author:
- first_name: Jakob
  full_name: Gamper, Jakob
  last_name: Gamper
- first_name: Florian
  full_name: Kluibenschedl, Florian
  id: 7499e70e-eb2c-11ec-b98b-f925648bc9d9
  last_name: Kluibenschedl
- first_name: Alexander K. H.
  full_name: Weiss, Alexander K. H.
  last_name: Weiss
- first_name: Thomas S.
  full_name: Hofer, Thomas S.
  last_name: Hofer
citation:
  ama: Gamper J, Kluibenschedl F, Weiss AKH, Hofer TS. From vibrational spectroscopy
    and quantum tunnelling to periodic band structures – a self-supervised, all-purpose
    neural network approach to general quantum problems. <i>Physical Chemistry Chemical
    Physics</i>. 2022;24(41):25191-25202. doi:<a href="https://doi.org/10.1039/d2cp03921d">10.1039/d2cp03921d</a>
  apa: Gamper, J., Kluibenschedl, F., Weiss, A. K. H., &#38; Hofer, T. S. (2022).
    From vibrational spectroscopy and quantum tunnelling to periodic band structures
    – a self-supervised, all-purpose neural network approach to general quantum problems.
    <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry. <a href="https://doi.org/10.1039/d2cp03921d">https://doi.org/10.1039/d2cp03921d</a>
  chicago: Gamper, Jakob, Florian Kluibenschedl, Alexander K. H. Weiss, and Thomas
    S. Hofer. “From Vibrational Spectroscopy and Quantum Tunnelling to Periodic Band
    Structures – a Self-Supervised, All-Purpose Neural Network Approach to General
    Quantum Problems.” <i>Physical Chemistry Chemical Physics</i>. Royal Society of
    Chemistry, 2022. <a href="https://doi.org/10.1039/d2cp03921d">https://doi.org/10.1039/d2cp03921d</a>.
  ieee: J. Gamper, F. Kluibenschedl, A. K. H. Weiss, and T. S. Hofer, “From vibrational
    spectroscopy and quantum tunnelling to periodic band structures – a self-supervised,
    all-purpose neural network approach to general quantum problems,” <i>Physical
    Chemistry Chemical Physics</i>, vol. 24, no. 41. Royal Society of Chemistry, pp.
    25191–25202, 2022.
  ista: Gamper J, Kluibenschedl F, Weiss AKH, Hofer TS. 2022. From vibrational spectroscopy
    and quantum tunnelling to periodic band structures – a self-supervised, all-purpose
    neural network approach to general quantum problems. Physical Chemistry Chemical
    Physics. 24(41), 25191–25202.
  mla: Gamper, Jakob, et al. “From Vibrational Spectroscopy and Quantum Tunnelling
    to Periodic Band Structures – a Self-Supervised, All-Purpose Neural Network Approach
    to General Quantum Problems.” <i>Physical Chemistry Chemical Physics</i>, vol.
    24, no. 41, Royal Society of Chemistry, 2022, pp. 25191–202, doi:<a href="https://doi.org/10.1039/d2cp03921d">10.1039/d2cp03921d</a>.
  short: J. Gamper, F. Kluibenschedl, A.K.H. Weiss, T.S. Hofer, Physical Chemistry
    Chemical Physics 24 (2022) 25191–25202.
date_created: 2023-05-10T14:48:46Z
date_published: 2022-10-04T00:00:00Z
date_updated: 2023-05-15T07:54:08Z
day: '04'
doi: 10.1039/d2cp03921d
extern: '1'
external_id:
  pmid:
  - '36254856'
intvolume: '        24'
issue: '41'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://doi.org/10.1039/D2CP03921D
month: '10'
oa: 1
oa_version: Published Version
page: 25191-25202
pmid: 1
publication: Physical Chemistry Chemical Physics
publication_identifier:
  issn:
  - 1463-9076
  - 1463-9084
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
scopus_import: '1'
status: public
title: From vibrational spectroscopy and quantum tunnelling to periodic band structures
  – a self-supervised, all-purpose neural network approach to general quantum problems
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 24
year: '2022'
...
---
_id: '9666'
abstract:
- lang: eng
  text: Predicting phase stabilities of crystal polymorphs is central to computational
    materials science and chemistry. Such predictions are challenging because they
    first require searching for potential energy minima and then performing arduous
    free-energy calculations to account for entropic effects at finite temperatures.
    Here, we develop a framework that facilitates such predictions by exploiting all
    the information obtained from random searches of crystal structures. This framework
    combines automated clustering, classification and visualisation of crystal structures
    with machine-learning estimation of their enthalpy and entropy. We demonstrate
    the framework on the technologically important system of TiO2, which has many
    polymorphs, without relying on prior knowledge of known phases. We find a number
    of new phases and predict the phase diagram and metastabilities of crystal polymorphs
    at 1600 K, benchmarking the results against full free-energy calculations.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Aleks
  full_name: Reinhardt, Aleks
  last_name: Reinhardt
- first_name: Chris J.
  full_name: Pickard, Chris J.
  last_name: Pickard
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
citation:
  ama: Reinhardt A, Pickard CJ, Cheng B. Predicting the phase diagram of titanium
    dioxide with random search and pattern recognition. <i>Physical Chemistry Chemical
    Physics</i>. 2020;22(22):12697-12705. doi:<a href="https://doi.org/10.1039/d0cp02513e">10.1039/d0cp02513e</a>
  apa: Reinhardt, A., Pickard, C. J., &#38; Cheng, B. (2020). Predicting the phase
    diagram of titanium dioxide with random search and pattern recognition. <i>Physical
    Chemistry Chemical Physics</i>. Royal Society of Chemistry. <a href="https://doi.org/10.1039/d0cp02513e">https://doi.org/10.1039/d0cp02513e</a>
  chicago: Reinhardt, Aleks, Chris J. Pickard, and Bingqing Cheng. “Predicting the
    Phase Diagram of Titanium Dioxide with Random Search and Pattern Recognition.”
    <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry, 2020.
    <a href="https://doi.org/10.1039/d0cp02513e">https://doi.org/10.1039/d0cp02513e</a>.
  ieee: A. Reinhardt, C. J. Pickard, and B. Cheng, “Predicting the phase diagram of
    titanium dioxide with random search and pattern recognition,” <i>Physical Chemistry
    Chemical Physics</i>, vol. 22, no. 22. Royal Society of Chemistry, pp. 12697–12705,
    2020.
  ista: Reinhardt A, Pickard CJ, Cheng B. 2020. Predicting the phase diagram of titanium
    dioxide with random search and pattern recognition. Physical Chemistry Chemical
    Physics. 22(22), 12697–12705.
  mla: Reinhardt, Aleks, et al. “Predicting the Phase Diagram of Titanium Dioxide
    with Random Search and Pattern Recognition.” <i>Physical Chemistry Chemical Physics</i>,
    vol. 22, no. 22, Royal Society of Chemistry, 2020, pp. 12697–705, doi:<a href="https://doi.org/10.1039/d0cp02513e">10.1039/d0cp02513e</a>.
  short: A. Reinhardt, C.J. Pickard, B. Cheng, Physical Chemistry Chemical Physics
    22 (2020) 12697–12705.
date_created: 2021-07-15T12:37:27Z
date_published: 2020-06-14T00:00:00Z
date_updated: 2023-02-23T14:04:16Z
day: '14'
ddc:
- '530'
doi: 10.1039/d0cp02513e
extern: '1'
external_id:
  arxiv:
  - '1909.08934'
  pmid:
  - '32459228'
file:
- access_level: open_access
  checksum: 0a6872972b1b2e60f9095d39b01753fa
  content_type: application/pdf
  creator: asandaue
  date_created: 2021-07-15T12:43:51Z
  date_updated: 2021-07-15T12:43:51Z
  file_id: '9667'
  file_name: 202_PhysicalChemistryChemicalPhysics_Reinhardt.pdf
  file_size: 3151206
  relation: main_file
  success: 1
file_date_updated: 2021-07-15T12:43:51Z
has_accepted_license: '1'
intvolume: '        22'
issue: '22'
language:
- iso: eng
license: https://creativecommons.org/licenses/by/3.0/
month: '06'
oa: 1
oa_version: Published Version
page: 12697-12705
pmid: 1
publication: Physical Chemistry Chemical Physics
publication_identifier:
  eissn:
  - 1463-9084
  issn:
  - 1463-9076
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
scopus_import: '1'
status: public
title: Predicting the phase diagram of titanium dioxide with random search and pattern
  recognition
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/3.0/legalcode
  name: Creative Commons Attribution 3.0 Unported (CC BY 3.0)
  short: CC BY (3.0)
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 22
year: '2020'
...
---
_id: '9668'
abstract:
- lang: eng
  text: Estimating the homogeneous ice nucleation rate from undercooled liquid water
    is crucial for understanding many important physical phenomena and technological
    applications, and challenging for both experiments and theory. From a theoretical
    point of view, difficulties arise due to the long time scales required, as well
    as the numerous nucleation pathways involved to form ice nuclei with different
    stacking disorders. We computed the homogeneous ice nucleation rate at a physically
    relevant undercooling for a single-site water model, taking into account the diffuse
    nature of ice–water interfaces, stacking disorders in ice nuclei, and the addition
    rate of particles to the critical nucleus. We disentangled and investigated the
    relative importance of all the terms, including interfacial free energy, entropic
    contributions and the kinetic prefactor, that contribute to the overall nucleation
    rate. Breaking down the problem into pieces not only provides physical insights
    into ice nucleation, but also sheds light on the long-standing discrepancy between
    different theoretical predictions, as well as between theoretical and experimental
    determinations of the nucleation rate. Moreover, we pinpoint the main shortcomings
    and suggest strategies to systematically improve the existing simulation methods.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: Christoph
  full_name: Dellago, Christoph
  last_name: Dellago
- first_name: Michele
  full_name: Ceriotti, Michele
  last_name: Ceriotti
citation:
  ama: 'Cheng B, Dellago C, Ceriotti M. Theoretical prediction of the homogeneous
    ice nucleation rate: Disentangling thermodynamics and kinetics. <i>Physical Chemistry
    Chemical Physics</i>. 2018;20(45):28732-28740. doi:<a href="https://doi.org/10.1039/c8cp04561e">10.1039/c8cp04561e</a>'
  apa: 'Cheng, B., Dellago, C., &#38; Ceriotti, M. (2018). Theoretical prediction
    of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics.
    <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry. <a href="https://doi.org/10.1039/c8cp04561e">https://doi.org/10.1039/c8cp04561e</a>'
  chicago: 'Cheng, Bingqing, Christoph Dellago, and Michele Ceriotti. “Theoretical
    Prediction of the Homogeneous Ice Nucleation Rate: Disentangling Thermodynamics
    and Kinetics.” <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry,
    2018. <a href="https://doi.org/10.1039/c8cp04561e">https://doi.org/10.1039/c8cp04561e</a>.'
  ieee: 'B. Cheng, C. Dellago, and M. Ceriotti, “Theoretical prediction of the homogeneous
    ice nucleation rate: Disentangling thermodynamics and kinetics,” <i>Physical Chemistry
    Chemical Physics</i>, vol. 20, no. 45. Royal Society of Chemistry, pp. 28732–28740,
    2018.'
  ista: 'Cheng B, Dellago C, Ceriotti M. 2018. Theoretical prediction of the homogeneous
    ice nucleation rate: Disentangling thermodynamics and kinetics. Physical Chemistry
    Chemical Physics. 20(45), 28732–28740.'
  mla: 'Cheng, Bingqing, et al. “Theoretical Prediction of the Homogeneous Ice Nucleation
    Rate: Disentangling Thermodynamics and Kinetics.” <i>Physical Chemistry Chemical
    Physics</i>, vol. 20, no. 45, Royal Society of Chemistry, 2018, pp. 28732–40,
    doi:<a href="https://doi.org/10.1039/c8cp04561e">10.1039/c8cp04561e</a>.'
  short: B. Cheng, C. Dellago, M. Ceriotti, Physical Chemistry Chemical Physics 20
    (2018) 28732–28740.
date_created: 2021-07-15T12:51:44Z
date_published: 2018-12-07T00:00:00Z
date_updated: 2021-08-09T12:36:47Z
day: '07'
doi: 10.1039/c8cp04561e
extern: '1'
external_id:
  arxiv:
  - '1807.05551'
  pmid:
  - '30412211'
intvolume: '        20'
issue: '45'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1807.05551
month: '12'
oa: 1
oa_version: Preprint
page: 28732-28740
pmid: 1
publication: Physical Chemistry Chemical Physics
publication_identifier:
  eissn:
  - 1463-9084
  issn:
  - 1463-9076
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Theoretical prediction of the homogeneous ice nucleation rate: Disentangling
  thermodynamics and kinetics'
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 20
year: '2018'
...
---
_id: '10128'
abstract:
- lang: eng
  text: 'An extensive computational study of the conformational preferences of three
    capped dipeptides: Ac-Xxx-Phe-NH2, Xxx = Gly, Ala, Val is reported. On the basis
    of local second-order Møller–Plesset perturbation theory (LMP2) and DFT computations
    we were able to identify the experimentally observed conformers as γL–γL(g−) and
    β-turn I(g+) in Ac-Gly-Phe-NH2, and Ac-Ala-Phe-NH2, and as the closely related
    γL(g+)–γL(g−) and β-turn I(a,g+) in Ac-Val-Phe-NH2. In contrast to the experimental
    observation that peptides with bulky side chain have a propensity for β-turns,
    we show that in Ac-Val-Phe-NH2 the minimum energy structure corresponds to the
    experimentally non detected β-strand.'
acknowledgement: This work has been supported by the MZOŠ projects 098-0352851-2921
  and 119-1191342-2959.
article_processing_charge: No
article_type: original
author:
- first_name: Anđela
  full_name: Šarić, Anđela
  id: bf63d406-f056-11eb-b41d-f263a6566d8b
  last_name: Šarić
  orcid: 0000-0002-7854-2139
- first_name: T.
  full_name: Hrenar, T.
  last_name: Hrenar
- first_name: M.
  full_name: Mališ, M.
  last_name: Mališ
- first_name: N.
  full_name: Došlić, N.
  last_name: Došlić
citation:
  ama: Šarić A, Hrenar T, Mališ M, Došlić N. Quantum mechanical study of secondary
    structure formation in protected dipeptides. <i>Physical Chemistry Chemical Physics</i>.
    2010;12(18):4678-4685. doi:<a href="https://doi.org/10.1039/b923041f">10.1039/b923041f</a>
  apa: Šarić, A., Hrenar, T., Mališ, M., &#38; Došlić, N. (2010). Quantum mechanical
    study of secondary structure formation in protected dipeptides. <i>Physical Chemistry
    Chemical Physics</i>. Royal Society of Chemistry . <a href="https://doi.org/10.1039/b923041f">https://doi.org/10.1039/b923041f</a>
  chicago: Šarić, Anđela, T. Hrenar, M. Mališ, and N. Došlić. “Quantum Mechanical
    Study of Secondary Structure Formation in Protected Dipeptides.” <i>Physical Chemistry
    Chemical Physics</i>. Royal Society of Chemistry , 2010. <a href="https://doi.org/10.1039/b923041f">https://doi.org/10.1039/b923041f</a>.
  ieee: A. Šarić, T. Hrenar, M. Mališ, and N. Došlić, “Quantum mechanical study of
    secondary structure formation in protected dipeptides,” <i>Physical Chemistry
    Chemical Physics</i>, vol. 12, no. 18. Royal Society of Chemistry , pp. 4678–4685,
    2010.
  ista: Šarić A, Hrenar T, Mališ M, Došlić N. 2010. Quantum mechanical study of secondary
    structure formation in protected dipeptides. Physical Chemistry Chemical Physics.
    12(18), 4678–4685.
  mla: Šarić, Anđela, et al. “Quantum Mechanical Study of Secondary Structure Formation
    in Protected Dipeptides.” <i>Physical Chemistry Chemical Physics</i>, vol. 12,
    no. 18, Royal Society of Chemistry , 2010, pp. 4678–85, doi:<a href="https://doi.org/10.1039/b923041f">10.1039/b923041f</a>.
  short: A. Šarić, T. Hrenar, M. Mališ, N. Došlić, Physical Chemistry Chemical Physics
    12 (2010) 4678–4685.
date_created: 2021-10-12T08:44:34Z
date_published: 2010-03-16T00:00:00Z
date_updated: 2021-10-12T09:49:22Z
day: '16'
doi: 10.1039/b923041f
extern: '1'
external_id:
  pmid:
  - '20428547'
intvolume: '        12'
issue: '18'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
main_file_link:
- url: https://europepmc.org/article/med/20428547
month: '03'
oa_version: None
page: 4678-4685
pmid: 1
publication: Physical Chemistry Chemical Physics
publication_identifier:
  issn:
  - 1463-9076
  - 1463-9084
publication_status: published
publisher: 'Royal Society of Chemistry '
quality_controlled: '1'
status: public
title: Quantum mechanical study of secondary structure formation in protected dipeptides
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 12
year: '2010'
...