---
_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. Physical Chemistry Chemical
Physics. 2022;24(41):25191-25202. doi:10.1039/d2cp03921d
apa: Gamper, J., Kluibenschedl, F., Weiss, A. K. H., & 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.
Physical Chemistry Chemical Physics. Royal Society of Chemistry. https://doi.org/10.1039/d2cp03921d
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.” Physical Chemistry Chemical Physics. Royal Society of
Chemistry, 2022. https://doi.org/10.1039/d2cp03921d.
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,” Physical
Chemistry Chemical Physics, 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.” Physical Chemistry Chemical Physics, vol.
24, no. 41, Royal Society of Chemistry, 2022, pp. 25191–202, doi:10.1039/d2cp03921d.
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: '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. Physical Chemistry Chemical Physics.
2010;12(18):4678-4685. doi:10.1039/b923041f
apa: Šarić, A., Hrenar, T., Mališ, M., & Došlić, N. (2010). Quantum mechanical
study of secondary structure formation in protected dipeptides. Physical Chemistry
Chemical Physics. Royal Society of Chemistry . https://doi.org/10.1039/b923041f
chicago: Šarić, Anđela, T. Hrenar, M. Mališ, and N. Došlić. “Quantum Mechanical
Study of Secondary Structure Formation in Protected Dipeptides.” Physical Chemistry
Chemical Physics. Royal Society of Chemistry , 2010. https://doi.org/10.1039/b923041f.
ieee: A. Šarić, T. Hrenar, M. Mališ, and N. Došlić, “Quantum mechanical study of
secondary structure formation in protected dipeptides,” Physical Chemistry
Chemical Physics, 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.” Physical Chemistry Chemical Physics, vol. 12,
no. 18, Royal Society of Chemistry , 2010, pp. 4678–85, doi:10.1039/b923041f.
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'
...