Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Janus J Eriksen"'
Autor:
Frederik Ø Kjeldal, Janus J Eriksen
Publikováno v:
Machine Learning: Science and Technology, Vol 5, Iss 4, p 045059 (2024)
Machine-learning models in chemistry—when based on descriptors of atoms embedded within molecules—face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across chemical
Externí odkaz:
https://doaj.org/article/fe88dd4ce639402a835b4b38cdbe6836
Autor:
Jonas Greiner, Janus J. Eriksen
Publikováno v:
The Journal of Physical Chemistry A. 127:3535-3542
We present a novel algorithm for (i) detecting approximate symmetries inherently present among spatially localized molecular orbitals and (ii) enforcing these in numerically exact manners by means of unitary optimization techniques. The vast potentia
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fbeb25083d4255a131d759211760c656
https://doi.org/10.1021/acs.jpca.3c01371
https://doi.org/10.1021/acs.jpca.3c01371
Autor:
Frederik Ø. Kjeldal, Janus J. Eriksen
Publikováno v:
Journal of Chemical Theory and Computation. 19:2029-2038
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies from distin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e806138e9bf2c0489ef6612bbf7cbfe7
https://doi.org/10.1021/acs.jctc.2c01290
https://doi.org/10.1021/acs.jctc.2c01290
Autor:
Janus J. Eriksen
Publikováno v:
The Journal of Chemical Physics. 158:029901
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::346a535c1280c9f11455f8deb6377cb2
https://doi.org/10.1063/5.0138754
https://doi.org/10.1063/5.0138754
Autor:
Janus J. Eriksen
Publikováno v:
The Journal of Chemical Physics. 158:029902
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9a078b651340bf28dcd4d654b48d90a
https://doi.org/10.1063/5.0138751
https://doi.org/10.1063/5.0138751
Autor:
Janus J. Eriksen
Publikováno v:
The journal of physical chemistry letters. 12(1)
We present a perspective on what the future holds for full configuration interaction (FCI) theory, with an emphasis on conceptual rather than technical details. Upon revisiting the early history of FCI, a number of its key contemporary approximations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59f91e8de990efa22242144e29462d7c
https://pubmed.ncbi.nlm.nih.gov/33356287
https://pubmed.ncbi.nlm.nih.gov/33356287
Autor:
Janus J. Eriksen, Jürgen Gauss
The recent many-body expanded full configuration interaction (MBE-FCI) method is reviewed by critically assessing its advantages and drawbacks in the context of contemporary near-exact electronic structure theory. Besides providing a succinct summary
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::215d82211db1c47fa7478d60da4366f8
http://arxiv.org/abs/2012.07371
http://arxiv.org/abs/2012.07371
Autor:
Enhua Xu, Cyrus Umrigar, Ilias Magoulas, Janus J. Eriksen, Wenjian Liu, Mark R. Hoffmann, Ali Alavi, Ning Zhang, Khaldoon Ghanem, K. Birgitta Whaley, Piotr Piecuch, Jun Shen, Seung-Hoon Lee, Tyler A. Anderson, Yuan Yao, Daniel S. Levine, Martin Head-Gordon, J. Emiliano Deustua, Norm M. Tubman, Diptarka Hait, Seiichiro Ten-no, Sandeep Sharma, Garnet Kin-Lic Chan, Jürgen Gauss
Publikováno v:
The journal of physical chemistry letters, vol 11, iss 20
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standard correlation-consistent basis set of double-$\zeta$ quality. As a bro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c5d77b7e2a14018340a7c9aa16b89b0
https://escholarship.org/uc/item/6vm4w6tr
https://escholarship.org/uc/item/6vm4w6tr
Autor:
Janus J. Eriksen
We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new lossless property
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21d3aa2867ed74cde5a707020aad2980
http://arxiv.org/abs/2009.10837
http://arxiv.org/abs/2009.10837
Autor:
Jürgen Gauss, Janus J. Eriksen
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for excitation ene
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39b5e53b5f41401d788baf7febaa3972