Journal ArticleDOI
The density functional formalism, its applications and prospects
Robert O. Jones,Olle Gunnarsson +1 more
TLDR
In this paper, the authors survey the local density functional formalism and some of its applications and discuss the reasons for the successes and failures of the local-density approximation and some modifications.Abstract:
A scheme that reduces the calculations of ground-state properties of systems of interacting particles exactly to the solution of single-particle Hartree-type equations has obvious advantages. It is not surprising, then, that the density functional formalism, which provides a way of doing this, has received much attention in the past two decades. The quality of the energy surfaces calculated using a simple local-density approximation for exchange and correlation exceeds by far the original expectations. In this work, the authors survey the formalism and some of its applications (in particular to atoms and small molecules) and discuss the reasons for the successes and failures of the local-density approximation and some of its modifications.read more
Citations
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew D. Segall,Philip J. D. Lindan,Matt Probert,Chris J. Pickard,P. J. Hasnip,Stewart J. Clark,Mike C. Payne +6 more
TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.
Journal ArticleDOI
An all‐electron numerical method for solving the local density functional for polyatomic molecules
TL;DR: In this paper, a method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results using fast convergent threedimensional numerical integrations to calculate the matrix elements occurring in the Ritz variation method.
Journal ArticleDOI
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Jens K. Nørskov,Jan Rossmeisl,and Ashildur Logadottir,L. Lindqvist,John R. Kitchin,Thomas Bligaard,Hannes Jónsson +6 more
TL;DR: In this paper, the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations was analyzed and a detailed description of the free energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias was presented.
Journal ArticleDOI
Phonons and related crystal properties from density-functional perturbation theory
TL;DR: In this paper, the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method, is reviewed.
References
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A non‐Gaussian theory of rubberlike elasticity based on rotational isomeric state simulations of network chain configurations. III. Networks prepared from the extraordinarily flexible chains of polymeric sulfur and polymeric selenium
James E. Mark,John G. Curro +1 more
TL;DR: In this paper, distribution functions for the end-to-end separation of polymeric sulfur [S] and selenium [Se] are obtained from Monte Carlo simulations which take into account the chains' geometric characteristics and conformational preferences.
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Nonlocal density approximation to exchange and correlation: Ground state properties of solid copper and vanadium
H. Przybylski,G. Borstel +1 more
TL;DR: In this article, the exchange-correlation potential (ECP) was used to calculate the Fermi surface parameters and x-ray scattering form factors of Cu and V using an approximation for the ECP, which is nonlocal in the electronic density.
Journal ArticleDOI
An Extended Thomas-Fermi-Dirac Theory for Diatomic Molecule
TL;DR: In this article, the Weizsacker correction multiplied by a constant weighting factor was introduced as a quantum correction to remedy the well-known defect of the Thomas-Fermi-Dirac (TFD) theory which in its usual treatment fails to give a stable binding state of a molecule.
Journal ArticleDOI
Erratum: The role of single-particle density in chemistry
Anjuli S. Bamzai,B. M. Deb +1 more
Journal ArticleDOI
The dissociation energy of Cu2; Do we want to perform multi-reference singles and doubles cls on i%iany-electron systems?
TL;DR: In this paper, it was shown that the size-consistency problems associated with SDCI cause an error in D(e, whereas the POLCI results are in excellent agreement with experiment.