Results 41 to 50 of about 38,282 (168)
Ab-initio Green’s Functions Calculations of Atoms [PDF]
AIP Conference Proceedings, 2009 The Faddeev random phase approximation (FRPA) method is applied to calculate the ground state and ionization energies of simple atoms. First ionization energies agree with the experiment at the level of ~10 mH or less. Calculations with similar accuracy are expected to provide information required for developing the proposed quasiparticle-DFT method.
C. Barbieri +5 more
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Ab initio calculations of reactions of light nuclei
EPJ Web of Conferences, 2017 An ab initio (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable as a support tool for accurate evaluations of crucial reaction ...
Hupin Guillaume +2 more
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Physical Review Research, 2021 Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experimental data.
G. Massacrier +4 more
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Frontiers in Chemistry, 2019 We theoretically investigate graphene layers, proposing them as membranes of subnanometer size suitable for CH4/N2 separation and gas uptake. The observed potential energy surfaces, representing the intermolecular interactions within the CH4/N2 gaseous ...
Jelle Vekeman +8 more
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Generalised stacking fault energies of copper alloys - density functional theory calculations [PDF]
Journal of Mining and Metallurgy. Section B: Metallurgy, 2019 Generalised stacking fault energies of copper alloys have been calculated using density functional theory. Stacking fault energy of copper alloys is correlated with the d–electrons number of transition metal alloying element.
Muzyk M., Kurzydłowski K.J.
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Efficient ab initio many-body calculations based on sparse modeling of Matsubara Green's function
SciPost Physics Lecture Notes, 2022 This lecture note reviews recently proposed sparse-modeling approaches for efficient ab initio many-body calculations based on the data compression of Green's functions.
Hiroshi Shinaoka, Naoya Chikano, Emanuel Gull, Jia Li, Takuya Nomoto, Junya Otsuki, Markus Wallerberger, Tianchun Wang, Kazuyoshi Yoshimi
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Ab initio Vibration-Rotation Spectroscopy
CHIMIA, 2004 This review surveys recent theoretical work from our group in the area of vibration-rotation spectroscopy. It addresses the computation of anharmonic force fields and spectroscopic constants in the context of rovibrational perturbation theory as
Walter Thiel
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Beta Decay in Medium-Mass Nuclei with the In-Medium Similarity Renormalization Group
Particles, 2021 We review the status of ab initio calculations of allowed beta decays (both Fermi and Gamow–Teller), within the framework of the valence-space in-medium similarity renormalization group approach.
Steven Ragnar Stroberg
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The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation
Advances in Condensed Matter Physics, 2015 This paper presents a tight binding and ab initio study of finite zig-zag nanotubes of various diameters and lengths. The vertical energy spectra of such nanotubes are presented, as well as their spin multiplicities.
Vijay Gopal Chilkuri +3 more
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Physical Review Research, 2021 Accurate knowledge of phase coexistence regions, i.e., solubility gaps (SGs), is key to the development of mixed transition metal oxides for various applications, such as thermochemical energy storage, or catalysis.
Suzanne K. Wallace +5 more
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