Ground state propertie

In DFT, the electronic density rather than the wavefiinction is tire basic variable. Flohenberg and Kohn showed [24] that all the observable ground-state properties of a system of interacting electrons moving in an external potential are uniquely dependent on the charge density p(r) that minimizes the system s total... 

Singh D 1991 Ground-state properties of ianthanum treatment of extended-oore states Phys. Rev. B 43 6388... 

A. Ciach, J. S. Hoye, G. Stell. Microscopic model for microemulsion. I. Ground state properties. J Chem Phys 90 1214-1221, 1989. 

Ground State Properties of Titanium Dioxide Polymorphs... 

We have investigated ground state properties on a first principles basis. Total energy as well as magnetic moment (for FeaNi) were determined with the FLAPW method and the GGA introduced by Perdew and Wang in 1992 by employing the WIEN95 code developed by Blaha et al. 

We presented selected results from a new tight-binding total energy method that accurately predicts ground state properties of transition and noble metals, and successfully extended to transition metal carbides. 

O. B. Christensen and M. L. Cohen, Ground-state properties of small iron clusters , Phys. Rev. B47 13643 (1993). 

The effect of axial ligands on ground state properties of complexes with orbitally degenerate ground terms. G. A. Webb, Coord. Chem. Rev., 1969, 4,107-145 (151). 

Although magnetic properties of a number of plutonium compounds are known, it seems from the above discussion that the knowledge of the electronic ground state properties is very limited. Each compound represents a system of its own which has to be... 

A more complete coverage of the literature on electronic spectra of radicals is presented in our paper submitted for publication in Fortschr. Chem. Forsch. (Topics in Current Chemistry), where theafi initio studies are also reviewed and the existing open-shell computational procedures discussed. Recently we performed semiempirical all-valence-electron calculations on ground-state properties and electronic spectra of small radicals (Zahradnik, R., and P. Carsky, Theoret, Chim. Acta, 27, 121 (1972) and Carsky, P., M. Machacek, and R. Zahradnik, Coll. Czech. Chem. Commun., in press) and on equilibrium constants of dimerization reactions of small radicals (Zahradnik, R., Z. Slanina, and P. (5arsky, to be published). 

The ground-state properties of the [ZnFe3S4l+ and [CdFe3S4l+ clus-... 

Summary of Predicted and Observed Ground-State Properties of Protein-Bound... 

Summary of the Ground-State Properties of Representative Examples of Synthetic Single AND Double Cubanes Containing [MFejSJ Clusters and Rationalization in Terms of the... 

These limitations, most urgently felt in solid state theory, have stimulated the search for alternative approaches to the many-body problem of an interacting electron system as found in solids, surfaces, interfaces, and molecular systems. Today, local density functional (LDF) theory (3-4) and its generalization to spin polarized systems (5-6) are known to provide accurate descriptions of the electronic and magnetic structures as well as other ground state properties such as bond distances and force constants in bulk solids and surfaces. 

Suzumura, T., Nakajima, T. and Hirao, K. (1999) Ground-state properties of MH, MCI, and M2 (M—Cu, Ag, and Au) calculated by a scalar relativistic density functional theory International Journal of Quantum Chemistry, 75, lVJ-1. ... 

Takeuchi, N., Chan, C.T. and Ho, K.M. (1989) First-principles calculations of equilibrium ground-state properties of Au and Ag. Physical Review B - Condensed Matter, 40, 1565-1570. 

Ground State Properties and Zero-Field Splitting... 

---