scholarly journals Nuclear forces and ab initio calculations of atomic nuclei

2014 ◽  
Vol 928 ◽  
pp. 64-72 ◽  
Author(s):  
Ulf-G. Meißner
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nuclear Forces ◽  
Atomic Nuclei

scholarly journals Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation

2020 ◽  
Author(s):  
Rubén Laplaza ◽  
Julia Contreras-Garcia ◽  
Patrick Chaquin ◽  
Carlos Cardenas ◽  
Paul W. Ayers
Keyword(s):  
Excited State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Conceptual Dft ◽  
Orbital Energy ◽  
Nuclear Forces ◽  
Energy Derivatives ◽  
Koopmans Theorem ◽  
General Derivation

The bonding and antibonding character of individual Molecular Orbitals has been previously shown to be related to their orbital energy derivatives with respect to nuclear coordinates, known as Dynamical Orbital Forces. Albeit usually derived from Koopmans' theorem, in this work we show a more general derivation from conceptual DFT, which justifies application in a broader context. The consistency of the approach is validated numerically for valence orbitals in Kohn-Sham DFT. Then, we illustrate its usefulness by showcasing applications in aromatic and antiaromatic systems and in excited state chemistry. Overall, Dynamical Orbital Forces can be used to interpret the results of routine ab initio calculations, be it wavefunction or density based, in terms of forces and occupations.

scholarly journals Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation

2020 ◽  
Author(s):  
Rubén Laplaza ◽  
Julia Contreras-Garcia ◽  
Patrick Chaquin ◽  
Carlos Cardenas ◽  
Paul W. Ayers
Keyword(s):  
Excited State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Conceptual Dft ◽  
Orbital Energy ◽  
Nuclear Forces ◽  
Energy Derivatives ◽  
Koopmans Theorem ◽  
General Derivation

The bonding and antibonding character of individual Molecular Orbitals has been previously shown to be related to their orbital energy derivatives with respect to nuclear coordinates, known as Dynamical Orbital Forces. Albeit usually derived from Koopmans' theorem, in this work we show a more general derivation from conceptual DFT, which justifies application in a broader context. The consistency of the approach is validated numerically for valence orbitals in Kohn-Sham DFT. Then, we illustrate its usefulness by showcasing applications in aromatic and antiaromatic systems and in excited state chemistry. Overall, Dynamical Orbital Forces can be used to interpret the results of routine ab initio calculations, be it wavefunction or density based, in terms of forces and occupations.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Ab Initio Calculations of Defects in CdMnSe Semimagnetic Semiconductors

2020 ◽  
Vol 55 (1) ◽  
pp. 108-113
Author(s):  
M. A. Mehrabova ◽  
H. S. Orujov ◽  
N. H. Hasanov ◽  
A. I. Kazimova ◽  
A. A. Abdullayeva
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Semimagnetic Semiconductors
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