Direct ab initio calculation of ground-state electronic energies and densities for atoms and molecules through a time-dependent single hydrodynamical equation

1999 ◽  
Vol 110 (13) ◽  
pp. 6229-6239 ◽  
Author(s):  
Bijoy Kr. Dey ◽  
B. M. Deb
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Time Dependent ◽  
Hydrodynamical Equation ◽  
Atoms And Molecules

Ab initio Calculation of the Dipole Moment Function of the OH Radical Ground State

2018 ◽  
Vol 12 (6) ◽  
pp. 970-976
Author(s):  
S. O. Adamson ◽  
D. D. Kharlampidi ◽  
G. V. Golubkov ◽  
M. I. Manzhelii ◽  
S. S. Nabiev ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Moment Function ◽  
Oh Radical

AB-INITIO CALCULATION OF CORRELATION EFFECTS IN METALLIC LITHIUM

1993 ◽  
Vol 07 (01n03) ◽  
pp. 258-261
Author(s):  
ANDREA HEILINGBRUNNER ◽  
GERNOT STOLLHOFF
Keyword(s):  
Binding Energy ◽  
Bulk Modulus ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Correlation Effects ◽  
Charge Fluctuations ◽  
Hartree Fock ◽  
Metallic Lithium ◽  
Local Operators

We present an ab initio calculation of the correlation effects in metallic lithium. The calculation is carried out based on the use of local operators (Local Ansatz), where correlations are included as corrections to the Hartree-Fock (HF) ground state. We investigate the strength of longer range correlations and their dependance on distance, which allows us to discuss complementary findings to LDA results. The correlation contributions to the binding energy are extracted. The missing longer range correlations can be estimated. Effects of correlations on the bulk modulus, lattice constant and charge fluctuations are analysed. The structural phases of Li with bcc- and fcc-symmetry are compared.

Ab-initio Calculation on Methylnitrenium Ion (CH3NH)+

1974 ◽  
Vol 29 (5) ◽  
pp. 832 ◽  
Author(s):  
R. Gunde ◽  
A. Ažman
Keyword(s):  
Triplet State ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Triplet States ◽  
Singlet And Triplet States

Abstract Ab initio calculation were carried out on the singlet and triplet states of the methylnitrenium ion. The triplet state is the ground state for all values of angle at nitrogen.

Electronic properties of the SF6 molecule: Ab-initio calculation for the ground state

1971 ◽  
Vol 10 (3) ◽  
pp. 269-273 ◽  
Author(s):  
F.A. Gianturco ◽  
C. Guidotti ◽  
U. Lamanna ◽  
R. Moccia
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Ground State ◽  
Ab Initio Calculation

Ab-initio Based Diffusive Studies of Plutonium with Relevance to Nuclear Waste Management

2004 ◽  
Vol 824 ◽  
Author(s):  
A. K. Setty
Keyword(s):  
Ab Initio ◽  
Nuclear Waste ◽  
Ground State ◽  
Time Dependent ◽  
Full Potential ◽  
Nuclear Waste Management ◽  
Spin Orbital ◽  
Delta Phase ◽  
Storage Containers ◽  
Fcc Phase

AbstractAn approach to study the diffusion of plutonium (Pu) waste into the material of the storage containers is presented. The delta phase of Pu has been examined, in this article, using a spin and orbitally polarized ab-initio (full potential LMTO) approach [1, 2]. These computations are relatively inexpensive, and it is the intention to see if the results obtained would be satisfactory (compared to the accurate SIC-LDA computations [1-2]) for diffusive studies of Pu into the material of storage containers (for example, into FCC iron as a surrogate for steel [2]). The combination of LDA and spin and orbitally polarized LMTO calculations that we use successfully predict a delocalized 5f, (i.e. bonding) monoclinic ground state and a localized FCC excited state with a density about 8% greater than experiment (compared to the 30% error from pure LDA calculations by various groups [3-6]). The density of states is computed and compared to experimental photoemission studies; there is qualitative agreement. The spin, orbital and total magnetic moment for the FCC phase is computed; the results are qualitatively in agreement with those of other studies. An analytical method for studying the time-dependent diffusion of Pu across an interface with another atomic species is presented.

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