Conjugate-gradient optimization method for orbital-free density functional calculations
نویسندگان
چکیده
منابع مشابه
Conjugate-gradient optimization method for orbital-free density functional calculations.
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient numerical methodology. In this paper, we developed a conjugate-gradient method for the numerical solution of spin-dependent extended Thomas-Fermi equation by inco...
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We develop a framework for orbital-free generalized gradient approximations (GGAs) for the noninteracting free energy density and its components (kinetic energy, entropy) based upon analysis of the corresponding gradient expansion. From that we obtain a new finite-temperature GGA (ftGGA) pair. We discuss implementation of the finite-temperature Thomas-Fermi, second-order gradient expansion, and...
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We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials. We discuss numerical discretizations for the orbital-free methods and include several numerical results for il...
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Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between allelectron and pseudopotential calculations and, if the latter, construction of the pseudopotential. Another is the stability, speed, and accuracy of solution algorithms. Underlying both is th...
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A new implementation of density functional theory (DFT), namely orbital-corrected orbital-free (OO) DFT, has been developed. With at most two non-self-consistent iterations, OO-DFT accomplishes the accuracy comparable to fully self-consistent Kohn-Sham DFT as demonstrated by its application on the cubic-diamond Si and the face-centered-cubic Ag systems. Our work provides a new impetus to furthe...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2004
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1768163