Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
This article describes recent technical developments that have made the total-energy
pseudopotential the most powerful ab initio quantum-mechanical modeling method …
pseudopotential the most powerful ab initio quantum-mechanical modeling method …
Thermal contraction and disordering of the Al (110) surface
Al (110) has been studied for temperatures up to 900 K via ensemble density-functional
molecular dynamics. The strong anharmonicity displayed by this surface results in a …
molecular dynamics. The strong anharmonicity displayed by this surface results in a …
Electron transport through molecular junctions
At present, metal–molecular tunnel junctions are recognized as important active elements in
molecular electronics. This gives a strong motivation to explore physical mechanisms …
molecular electronics. This gives a strong motivation to explore physical mechanisms …
Infrared intensities and Raman-scattering activities within density-functional theory
D Porezag, MR Pederson - Physical Review B, 1996 - APS
We show that the computational complexity associated with the density-functional-based
determination of infrared intensities and nonresonant Raman scattering activities is the …
determination of infrared intensities and nonresonant Raman scattering activities is the …
Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics
The package fhi96md is an efficient code to perform density-functional theory total-energy
calculations for materials ranging from insulators to transition metals. The package employs …
calculations for materials ranging from insulators to transition metals. The package employs …
A self‐consistent charge density‐functional based tight‐binding method for predictive materials simulations in physics, chemistry and biology
We outline recent developments in quantum mechanical atomistic modelling of complex
materials properties that combine the efficiency of semi-empirical quantum-chemistry and …
materials properties that combine the efficiency of semi-empirical quantum-chemistry and …
Nanocapillarity in fullerene tubules
MR Pederson, JQ Broughton - Physical Review Letters, 1992 - APS
Fullerene tubules are shown to be highly polarizable ''molecular straws''capable of ingesting
dipolar molecules. Local-density-functional calculations on HF molecules within a finite …
dipolar molecules. Local-density-functional calculations on HF molecules within a finite …
Fractional occupations and density-functional energies and forces
M Weinert, JW Davenport - Physical Review B, 1992 - APS
The explicit inclusion of fractional occupation numbers in density-functional calculations is
shown to require an additional term to make the energy functional variational. The …
shown to require an additional term to make the energy functional variational. The …
Chemical and structural disorder in eumelanins: a possible explanation for broadband absorbance
We report the results of an experimental and theoretical study of the electronic and structural
properties of a key eumelanin precursor—5, 6,-dihydroxyindole-2-carboxylic acid (DHICA) …
properties of a key eumelanin precursor—5, 6,-dihydroxyindole-2-carboxylic acid (DHICA) …
Lattice dynamics of metals from density-functional perturbation theory
S de Gironcoli - Physical Review B, 1995 - APS
The density-functional perturbation theory approach to lattice-dynamical calculations is
extended to metallic systems. The smearing technique is used to deal with the Fermi surface …
extended to metallic systems. The smearing technique is used to deal with the Fermi surface …