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Model Hessian for accelerating first-principles structure optimizations
M. V. Fernandez-Serra, Emilio Artacho, Jose. M. Soler
We present two methods to accelerate first-principles structural relaxations, both based on the dynamical matrix obtained from a universal model of springs for bond stretching and…
Electrons in Dry DNA from Density Functional Calculations
E. Artacho, M. Machado, D. Sanchez-Portal +2
The electronic structure of an infinite poly-guanine - poly-cytosine DNA molecule in its dry A-helix structure is studied by means of density-functional calculations. An extensive…
Systematic generation of finite-range atomic basis sets for linear-scaling calculations
E. Anglada, J. Soler, J. Junquera +1
Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a variational method to optimize nume…