Zobrazeno 1 - 10
of 286
pro vyhledávání: '"Jerzy Cioslowski"'
Electronic Structure Calculations on Endohedral Complexes of Fullerenes: Reminiscences and Prospects
Autor:
Jerzy Cioslowski
Publikováno v:
Molecules, Vol 28, Iss 3, p 1384 (2023)
The history of electronic structure calculations on the endohedral complexes of fullerenes is reviewed. First, the long road to the isolation of new allotropes of carbon that commenced with the seminal organic syntheses involving simple inorganic sub
Externí odkaz:
https://doaj.org/article/fcdf671ff41c44489e8852a6729b28c8
At the limit of an infinite confinement strength $\omega$, the ground state of a system that comprises two fermions or bosons in a harmonic confinement interacting through the Fermi--Huang pseudopotential remains strongly correlated. A detailed analy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d219e3ec0fddc4a56dc64132bf5f7dfd
The leading terms in the large-$R$ asymptotics of the functional of the one-electron reduced density matrix for the ground-state energy of the H$_2$ molecule with the internuclear separation $R$ is derived thanks to the solution of the phase dilemma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d66666e40530e5abfe88f03f422343ca
Publikováno v:
The journal of physical chemistry letters. 13(34)
A universal power law governing the accuracy of wave function-based electronic structure calculations is derived from first principles. The resulting expression
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ed6594f1a8598d92ac0e04268cfda7f
https://pubmed.ncbi.nlm.nih.gov/35994623
https://pubmed.ncbi.nlm.nih.gov/35994623
Publikováno v:
Journal of Chemical Theory and Computation. 17:3403-3413
The leading L-3 dependence of the errors in the energies computed with nuclei-centered basis sets comprising functions with angular momenta not exceeding L is rigorously proven for the 1Σ states of linear molecules and molecular ions with arbitrary
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08e0fbdfe57fce68e2709865072df1e4
https://doi.org/10.1021/acs.jctc.1c00202
https://doi.org/10.1021/acs.jctc.1c00202
Publikováno v:
Molecular Physics. 120
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe0028b8b5d15e84441bbd3693ff63bc
https://doi.org/10.1080/00268976.2022.2048107
https://doi.org/10.1080/00268976.2022.2048107
Publikováno v:
The Journal of chemical physics. 156(3)
High-accuracy electronic structure calculations on the members of the helium isoelectronic series and the H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6b92c91c48d7f5e238e9c09c0b644bf
https://pubmed.ncbi.nlm.nih.gov/35065571
https://pubmed.ncbi.nlm.nih.gov/35065571
Publikováno v:
Journal of chemical theory and computation. 17(11)
Previously unknown properties of the natural orbitals (NOs) pertaining to singlet states (with natural parity, if present) of electronic systems with even numbers of electrons are revealed upon the demonstration that, at the limit of n → ∞, the N
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e66f1fc60cc634004e8318c5f19b5699
https://pubmed.ncbi.nlm.nih.gov/34672624
https://pubmed.ncbi.nlm.nih.gov/34672624
Publikováno v:
Journal of Chemical Theory and Computation. 15:4862-4872
Perturbative analysis of the functional U[n, ψ] that yields the correlation component U of the electron-electron repulsion energy in terms of the vectors ψ(1) and n of the natural spinorbitals and their occupation numbers (the 1-matrix functional)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c18e386c75e5219921725a65e1435adb
https://doi.org/10.1021/acs.jctc.9b00443
https://doi.org/10.1021/acs.jctc.9b00443
Autor:
Jerzy Cioslowski
Publikováno v:
International Journal of Quantum Chemistry. 122
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e409e250e9e71b92c1ce8aff0a05889b
https://doi.org/10.1002/qua.26651
https://doi.org/10.1002/qua.26651