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  • Lunar and Planetary Science and Exploration  (6)
  • Electronic structure and strongly correlated systems  (5)
  • VB corrected CCSD method  (4)
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 89 (1994), S. 33-57 
    ISSN: 1432-2234
    Keywords: Coupled cluster method ; Valence bond (VB) wave functions ; VB corrected CCSD method ; Cluster analysis ; Correlation effects ; PPP Hamiltonian
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The recently proposed valence bond (VB) corrected single reference (SR) coupled cluster method with singly and doubly excited cluster components (CCSD) [Paldus and Planelles, Theor Chim Acta 89, 13–31 (1994)] is tested using a number of simple yet typical Pariser-Parr-Pople (PPP) π-electron model systems, including both cyclic and linear polyenes. The cluster analysis of various approximate VB wave functions, obtained with the PPP-VB approach [Li and Paldus, J Mol Struct (Theochem) 229, 249 (1991)], is carried out and the resulting three- and four-body connected cluster components are employed in the VB corrected CCSD method. The cluster structure and the correlation energies obtained are compared to full configuration interaction (FCI) or full VB (FVB) results, representing the exact solutions for these models, and the performance and potential of the CCSD-VB approach are discussed.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 89 (1994), S. 59-76 
    ISSN: 1432-2234
    Keywords: Coupled cluster methods ; Valence bond (VB) wave functions ; VB corrected CCSD method ; Cluster analysis ; Correlation effects ; PPP Hamiltonians ; Dissociation ; Bond formation ; Potential energy surfaces
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The valence bond (VB) corrected single reference (SR) coupled cluster (CC) method [J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13–31 (1994)] with Singly and Doubly excited cluster components (CCSD-VB) is applied to simple Parise-Parr-Pople (PPP) model systems that are capable of simulating chemical bond breaking or formation. Dissociation into both closed and open shell type subsystems is considered. The 3- and 4-body connected cluster components are first determined by cluster analyzing simple PPP-VB wave functions [X. Li and J. Paldus, J. Mol. Structure (Theochem) 229, 249 (1991)] involving only covalent-type structures, and are subsequently employed in the CCSD-VB approach. The results are compared with the full configuration interaction (FCI) or full valence bond (FVB) solutions, representing the exact result for these models, and the potential of the CCSD-VB approach is discussed.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 89 (1994), S. 33-57 
    ISSN: 1432-2234
    Keywords: Coupled cluster method ; Valence bond (VB) wave functions ; VB corrected CCSD method ; Cluster analysis ; Correlation effects ; PPP Hamiltonian
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The recently proposed valence bond (VB) corrected single reference (SR) coupled cluster method with singly and doubly excited cluster components (CCSD) [Paldus and Planelles, Theor Chim Acta 89, 13–31 (1994)] is tested using a number of simple yet typical Pariser-Parr-Pople (PPP) π-electron model systems, including both cyclic and linear polyenes. The cluster analysis of various approximate VB wave functions, obtained with the PPP-VB approach [Li and Paldus, J Mol Struct (Theochem) 229, 249 (1991)], is carried out and the resulting three- and four-body connected cluster components are employed in the VB corrected CCSD method. The cluster structure and the correlation energies obtained are compared to full configuration interaction (FCI) or full VB (FVB) results, representing the exact solutions for these models, and the performance and potential of the CCSD-VB approach are discussed.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 89 (1994), S. 59-76 
    ISSN: 1432-2234
    Keywords: Coupled cluster methods ; Valence bond (VB) wave functions ; VB corrected CCSD method ; Cluster analysis ; Correlation effects ; PPP Hamiltonians ; Dissociation ; Bond formation ; Potential energy surfaces
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The valence bond (VB) corrected single reference (SR) coupled cluster (CC) method [J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13–31 (1994)] with Singly and Doubly excited cluster components (CCSD-VB) is applied to simple Parise-Parr-Pople (PPP) model systems that are capable of simulating chemical bond breaking or formation. Dissociation into both closed and open shell type subsystems is considered. The 3- and 4-body connected cluster components are first determined by cluster analyzing simple PPP-VB wave functions [X. Li and J. Paldus, J. Mol. Structure (Theochem) 229, 249 (1991)] involving only covalent-type structures, and are subsequently employed in the CCSD-VB approach. The results are compared with the full configuration interaction (FCI) or full valence bond (FVB) solutions, representing the exact result for these models, and the potential of the CCSD-VB approach is discussed.
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  • 5
    Publication Date: 2016-02-24
    Description: Author(s): L. Lin, H. M. Zhang, M. F. Liu, Shoudong Shen, S. Zhou, D. Li, X. Wang, Z. B. Yan, Z. D. Zhang, Jun Zhao, Shuai Dong, and J.-M. Liu Hexagonal LuFe O 3 has drawn a lot of research attention due to its contentious room-temperature multiferroicity. Due to the instability of hexagonal phase in the bulk form, most experimental studies focused on LuFe O 3 thin films which can be stabilized by strain using proper substrates. Here we report… [Phys. Rev. B 93, 075146] Published Tue Feb 23, 2016
    Keywords: Electronic structure and strongly correlated systems
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
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  • 6
    Publication Date: 2017-09-20
    Description: Author(s): Wei Tang, Lei Chen, Wei Li, X. C. Xie, Hong-Hao Tu, and Lei Wang In addition to the celebrated Affleck-Ludwig entropy originating from the open boundaries of the path-integral manifold, recent research has shown that the entropy correction on nonorientable manifolds such as the Klein bottle is also a universal characterization of critical systems with an emergent conformal field theory (CFT). Here, the authors show that the Klein bottle entropy can be interpreted as a boundary effect by transforming the Klein bottle into an orientable manifold, whereby the Klein bottle entropy bears a resemblance to the Affleck-Ludwig entropy. The authors then propose a generic scheme to extract these universal boundary entropies from lattice models. Numerical results for the q -state Potts model are compared with the CFT predictions. [Phys. Rev. B 96, 115136] Published Tue Sep 19, 2017
    Keywords: Electronic structure and strongly correlated systems
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
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  • 7
    Publication Date: 2016-10-25
    Description: Author(s): Z.-Y. Li, X. Li, J.-G. Cheng, L. G. Marshall, X.-Y. Li, A. M. dos Santos, W.-G. Yang, J. J. Wu, J.-F. Lin, G. Henkelman, T. Okada, Y. Uwatoko, H. B. Cao, H. D. Zhou, J. B. Goodenough, and J.-S. Zhou All single-valent oxide spinels are insulators. The relatively small activation energy in the temperature dependence of resistivity in vanadate spinels led to the speculation that the spinels are near the crossover from localized to itinerant electronic behavior, and the crossover could be achieved … [Phys. Rev. B 94, 165159] Published Mon Oct 24, 2016
    Keywords: Electronic structure and strongly correlated systems
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
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  • 8
    Publication Date: 2016-09-15
    Description: Author(s): D. F. Shao (邵定夫), R. C. Xiao, W. J. Lu, H. Y. Lv, J. Y. Li, X. B. Zhu, and Y. P. Sun The transition-metal dichalcogenide 1 T − TaS 2 exhibits a rich set of charge-density-wave (CDW) orders. Recent investigations suggested that using light or an electric field can manipulate the commensurate CDW (CCDW) ground state. Such manipulations are considered to be determined by charge-carrier dop… [Phys. Rev. B 94, 125126] Published Wed Sep 14, 2016
    Keywords: Electronic structure and strongly correlated systems
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
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  • 9
    Publication Date: 2015-03-10
    Description: Author(s): Q. Fan, X. P. Shen, M. Y. Li, D. W. Shen, W. Li, X. M. Xie, Q. Q. Ge, Z. R. Ye, S. Y. Tan, X. H. Niu, B. P. Xie, and D. L. Feng We have studied the low-lying electronic structure of a new ThCr 2 Si 2 -type superconductor KNi 2 Se 2 with angle-resolved photoemission spectroscopy. Three bands intersect the Fermi level, forming complicated Fermi surface topology, which is sharply different from its isostructural superconductor K x Fe  2−... [Phys. Rev. B 91, 125113] Published Mon Mar 09, 2015
    Keywords: Electronic structure and strongly correlated systems
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
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  • 10
    Publication Date: 2019-07-13
    Description: A wide diversity of planetary surfaces in the solar system represent high priority targets for in situ compositional and contextual analysis as part of future missions. The planned mission portfolio will inform our knowledge of the chemistry at play on Mars, icy moons, comets, and primitive asteroids, which can lead to advances in our understanding of the interplay between inorganic and organic building blocks that led to the evolution of habitable environments on Earth and beyond. In many of these environments, the presence of water or aqueously altered mineralogy is an important indicator of habitable environments that are present or may have been present in the past. As a result, the search for complex organic chemistry that may imply the presence of a feedstock, if not an inventory of biosignatures, is naturally aligned with targeted analyses of water-rich surface materials. Here we describe the two-step laser mass spectrometry (L2MS) analytical technique that has seen broad application in the study of organics in meteoritic samples, now demonstrated to be compatible with an in situ investigation with technique improvements to target high priority planetary environments as part of a future scientific payload. An ultraviolet (UV) pulsed laser is used in previous and current embodiments of laser desorption/ionization mass spectrometry (LDMS) to produce ionized species traceable to the mineral and organic composition of a planetary surface sample. L2MS, an advanced technique in laser mass spectrometry, is selective to the aromatic organic fraction of a complex sample, which can provide additional sensitivity and confidence in the detection of specific compound structures. Use of a compact two-step laser mass spectrometer prototype has been previously reported to provide specificity to key aromatic species, such as PAHs, nucleobases, and certain amino acids. Recent improvements in this technique have focused on the interaction between the mineral matrix and the organic analyte. The majority of planetary targets of astrobiological interest are characterized by the presence of water or hydrated mineral phases. Water signatures can indicate a history of available liquid water that may have played an important role in the chemical environment of these planetary surfaces and subsurfaces. The studies we report here investigate the influence of water content on the detectability of organics by L2MS in planetary analog samples.
    Keywords: Lunar and Planetary Science and Exploration
    Type: GSFC-E-DAA-TN29318 , Lunar and Planetary Science Conference; Mar 21, 2016 - Mar 25, 2016; The Woodlands, TX; United States
    Format: application/pdf
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