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Tight-Binding Calculations of the Total Energy

We have employed a density-functional tight-binding (DFTB) scheme for the calculation of the total energy and several properties of a wide range of MOF crystal structures. Periodic boundary conditions (PBC) have been used to represent the infinite framework of the solid state. Lattice parameters and MOF structures have been fully optimized. The number of k points was determined by reaching convergence with respect to the total energy. [Pg.176]

In our subsequent studies on Aujv clusters we included a treatment of the electronic orbitals. For the calculation of the total energy of a given structure we used the parameterized density-functional tight-binding (DFTB) method of Seifert et al. For the determination of the structure of the lowest total energy we combined this method with genetic algorithms. We shall briefly discuss the results of the most extensive of those studies where Aujv clusters with N up to 58 were considered. ... [Pg.540]

The LCAO tight-binding (Hartree-Fock) method and its successor, the density-functional theory (DFT), were used originally to solve electronic structure problems. More recently, both have been applied to the calculation of total energy, which includes contributions due to core-core, core-electron, and electron-electron interactions. By varying the coordinates of the core, the dependence of the total energy on the core coordinates can be examined. This is referred... [Pg.70]

The tight-binding (TB) approach to total-energy calculation is one of the simplest methods that explicitly treats the quantum-mechanical nature of electrons that form interatomic bonds. Some theoretical studies have given the TB models for germanium, and the lowest energy geometries of small Ge (n = 2 7) clusters are summarized in Table 4. [Pg.1407]

The calculation of the threshold energy E of carbon atom displacement from the CNS lattice is usually carried out with use of tight-binding molecular-dynamics simulations (Crespi et al. 1996, Krasheninnikov et al. 2005, Zobelli et al. 2007). The total analysis of the collision process in calculations shows that the normal impulse to the lattice atom from the incident electron (8=0) leads... [Pg.482]

The second theoretical approach uses an ab initio or tight-binding approach to the description of electronic structure. Determination of the interlayer magnetic coupling can be achieved by calculating the total energy difference, A = — ap,... [Pg.303]


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Binding energie

Binding energies, calculations

Binding energy

Calculation of the Energies

The Total Energy

The total binding energy

Tight binding calculations

Tight-binding

Total binding

Total energy

Total energy calculations

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