FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3213553829> ?p ?o ?g. }

• W3213553829 endingPage "7744" @default.
• W3213553829 startingPage "7732" @default.
• W3213553829 abstract "Methods for solving the Schrödinger equation without approximation are in high demand but are notoriously computationally expensive. In practical terms, there are just three primary factors that currently limit what can be achieved: 1) system size/dimensionality; 2) energy level excitation; and 3) numerical convergence accuracy. Broadly speaking, current methods can deliver on any two of these three goals, but achieving all three at once remains an enormous challenge. In this paper, we shall demonstrate how to hit the trifecta in the context of molecular vibrational spectroscopy calculations. In particular, we compute the lowest 1000 vibrational states for the six-atom acetonitrile molecule (CH3CN), to a numerical convergence of accuracy 10-2 cm-1 or better. These calculations encompass all vibrational states throughout most of the dynamically relevant range (i.e., up to ∼4250 cm-1 above the ground state), computed in full quantum dimensionality (12 dimensions), to near spectroscopic accuracy. To our knowledge, no such vibrational spectroscopy calculation has ever previously been performed." @default.
• W3213553829 created "2021-11-22" @default.
• W3213553829 creator A5068711194 @default.
• W3213553829 creator A5070824562 @default.
• W3213553829 date "2021-11-11" @default.
• W3213553829 modified "2023-09-24" @default.
• W3213553829 title "Hitting the Trifecta: How to Simultaneously Push the Limits of Schrödinger Solution with Respect to System Size, Convergence Accuracy, and Number of Computed States" @default.
• W3213553829 cites W1506342804 @default.
• W3213553829 cites W1575990399 @default.
• W3213553829 cites W1963903188 @default.
• W3213553829 cites W1965517812 @default.
• W3213553829 cites W1972040681 @default.
• W3213553829 cites W1972787738 @default.
• W3213553829 cites W1979430301 @default.
• W3213553829 cites W1980952787 @default.
• W3213553829 cites W1985198358 @default.
• W3213553829 cites W1985238476 @default.
• W3213553829 cites W1986294586 @default.
• W3213553829 cites W1989208775 @default.
• W3213553829 cites W1992236414 @default.
• W3213553829 cites W1992733681 @default.
• W3213553829 cites W1995537456 @default.
• W3213553829 cites W1997108128 @default.
• W3213553829 cites W2000091019 @default.
• W3213553829 cites W2000444200 @default.
• W3213553829 cites W2001151296 @default.
• W3213553829 cites W2005204575 @default.
• W3213553829 cites W2008280507 @default.
• W3213553829 cites W2011940105 @default.
• W3213553829 cites W2012748728 @default.
• W3213553829 cites W2014102875 @default.
• W3213553829 cites W2016201942 @default.
• W3213553829 cites W2019815122 @default.
• W3213553829 cites W2020145898 @default.
• W3213553829 cites W2020951437 @default.
• W3213553829 cites W2021891874 @default.
• W3213553829 cites W2026028357 @default.
• W3213553829 cites W2026938533 @default.
• W3213553829 cites W2031376945 @default.
• W3213553829 cites W2032406555 @default.
• W3213553829 cites W2037492854 @default.
• W3213553829 cites W2039148516 @default.
• W3213553829 cites W2049345899 @default.
• W3213553829 cites W2052372639 @default.
• W3213553829 cites W2052453368 @default.
• W3213553829 cites W2052995674 @default.
• W3213553829 cites W2057897942 @default.
• W3213553829 cites W2065124835 @default.
• W3213553829 cites W2066349055 @default.
• W3213553829 cites W2073125394 @default.
• W3213553829 cites W2073861303 @default.
• W3213553829 cites W2078078372 @default.
• W3213553829 cites W2080490659 @default.
• W3213553829 cites W2081845108 @default.
• W3213553829 cites W2085082365 @default.
• W3213553829 cites W2085259167 @default.
• W3213553829 cites W2088136907 @default.
• W3213553829 cites W2091463399 @default.
• W3213553829 cites W2092557248 @default.
• W3213553829 cites W2094706090 @default.
• W3213553829 cites W2099823940 @default.
• W3213553829 cites W2103138952 @default.
• W3213553829 cites W2117818918 @default.
• W3213553829 cites W2123625178 @default.
• W3213553829 cites W2127864647 @default.
• W3213553829 cites W2135819388 @default.
• W3213553829 cites W2140153041 @default.
• W3213553829 cites W2157289616 @default.
• W3213553829 cites W2254649540 @default.
• W3213553829 cites W2313545907 @default.
• W3213553829 cites W2326365944 @default.
• W3213553829 cites W2344010195 @default.
• W3213553829 cites W2416570751 @default.
• W3213553829 cites W2469709202 @default.
• W3213553829 cites W2559654144 @default.
• W3213553829 cites W2570635325 @default.
• W3213553829 cites W2740663954 @default.
• W3213553829 cites W2883625164 @default.
• W3213553829 cites W2906668135 @default.
• W3213553829 cites W2954427042 @default.
• W3213553829 cites W2983353205 @default.
• W3213553829 cites W2995681595 @default.
• W3213553829 cites W3021423553 @default.
• W3213553829 cites W3033415034 @default.
• W3213553829 cites W3045261275 @default.
• W3213553829 cites W3093559412 @default.
• W3213553829 cites W3098528979 @default.
• W3213553829 cites W3100856233 @default.
• W3213553829 cites W3159111026 @default.
• W3213553829 cites W415074616 @default.
• W3213553829 cites W4231150350 @default.
• W3213553829 cites W4239586739 @default.
• W3213553829 cites W4240643857 @default.
• W3213553829 doi "https://doi.org/10.1021/acs.jctc.1c00824" @default.
• W3213553829 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34761945" @default.
• W3213553829 hasPublicationYear "2021" @default.
• W3213553829 type Work @default.
• W3213553829 sameAs 3213553829 @default.

• next