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pro vyhledávání: '"Janus, J"'
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:
http://arxiv.org/abs/2409.17575
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many typical c
Externí odkaz:
http://arxiv.org/abs/2407.21576
Autor:
Zamok, Luna, Eriksen, Janus J.
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear combinations of
Externí odkaz:
http://arxiv.org/abs/2407.10148
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced through a manua
Externí odkaz:
http://arxiv.org/abs/2406.11343
Autor:
Greiner, Jonas, Gianni, Ivan, Nottoli, Tommaso, Lipparini, Filippo, Eriksen, Janus J., Gauss, Jürgen
Publikováno v:
J. Chem. Theory Comput. 20, 4663 (2024)
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FCI) method to incrementally approximate electronic structures within la
Externí odkaz:
http://arxiv.org/abs/2403.17836
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such local proper
Externí odkaz:
http://arxiv.org/abs/2308.07780
Autor:
Greiner, Jonas, Eriksen, Janus J.
Publikováno v:
J. Phys. Chem. A 127, 3535 (2023)
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:
http://arxiv.org/abs/2302.13654
Publikováno v:
J. Chem. Theory Comput. 19, 2029 (2023)
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:
http://arxiv.org/abs/2212.09489
Autor:
Eriksen, Janus J.
Publikováno v:
J. Chem. Phys. 156, 061101 (2022)
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When viewed as
Externí odkaz:
http://arxiv.org/abs/2112.09508
Autor:
Eriksen, Janus J.
Publikováno v:
J. Phys. Chem. Lett., 12, 6048 (2021)
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a basis of s
Externí odkaz:
http://arxiv.org/abs/2104.12480