Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Joseph Subotnik"'
Publikováno v:
Journal of Chemical Theory and Computation. 18:7321-7335
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like wavefunctio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ada79cc2b7cc826f7e33b553aaf7184
https://doi.org/10.1021/acs.jctc.2c00740
https://doi.org/10.1021/acs.jctc.2c00740
Autor:
Junhan Chen, Joseph Subotnik
We derive and implement the necessary equations for solving a dynamically weighted, state-averaged constrained CASSCF(2,2) wavefunction describing a molecule on a metal surface. We show that a partial constraint is far more robust than a full constra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b0719075e9c017e0c6ef4988c7cb0b03
https://doi.org/10.26434/chemrxiv-2023-n3lh0
https://doi.org/10.26434/chemrxiv-2023-n3lh0
We consider an ensemble of diatomic molecules resonantly coupled to an optical cavity under strong coupling conditions at normal incidence. Photodissociation dynamics is examined via direct numerical integration of the coupled Maxwell–Schrödinger
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a39e339ec472c9741c2ebdb7edd922a
https://doi.org/10.26434/chemrxiv-2022-g3472
https://doi.org/10.26434/chemrxiv-2022-g3472
This article concerns the use of parallel transport to create a diabatic basis. The advantages of the parallel-transported basis include the facility with which Taylor series expansions can be carried out in the neighborhood of a point or a manifold
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a3c942c3fe5851dbd9ff971c0d8edf71
http://arxiv.org/abs/2208.12287
http://arxiv.org/abs/2208.12287
The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronounced for photo-induced processes, as multiple excited electronic states
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb139454135f36fc9de3f69974f5efb2
https://doi.org/10.26434/chemrxiv-2022-ps9hr
https://doi.org/10.26434/chemrxiv-2022-ps9hr
Autor:
Yanze Wu, Joseph Subotnik
We revisit a recent proposal to model nonadiabatic problems with a complex-valued Hamiltonian through a phase-space surface hopping (PSSH) algorithm employing a pseudo-diabatic basis. Here, we show that such a pseudo-diabatic PSSH (PD-PSSH) ansatz is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89d621d9fe1d381149f253d294e4eb2a
Publikováno v:
The Journal of Chemical Physics. 158:104302
This paper concerns the representation of angular momentum operators in the Born-Oppenheimer theory of polyatomic molecules and the various forms of the associated conservation laws. Topics addressed include the question of whether these conservation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a95738bb29ebc1dcc0392a53d2db07a1
https://doi.org/10.1063/5.0143809
https://doi.org/10.1063/5.0143809
Autor:
Hsing-Ta Chen, Junhan Chen, Vale Cofer-Shabica, Zeyu Zhou, Vishikh Athavale, Gregory Medders, Joseph Subotnik, Zuxin Jin
We present an efficient set of methods for propagating excited-state dynamics involving a large number of electronic states based on a CIS electronic state overlap scheme. Specifically, (i) following Head-Gordon et al, we implement an exact evaluatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f8dfc1fe6643cd9e24b87c345cc1161
https://doi.org/10.26434/chemrxiv-2021-t433b
https://doi.org/10.26434/chemrxiv-2021-t433b