Journal ArticleDOI
Ab initio pair potentials for FCC metals: an application of the method of Mobius transformation
TLDR
In this article, Chen et al. used the Mobius transformation to obtain pair potentials for FCC metals from first-principles total energy calculations, which converges much faster than the earlier reported method of Carlsson-Gelatt-Ehrenreich (1980).Abstract:
The authors use the method of Mobius transformation introduced by Chen (1990) to obtain pair potentials for FCC metals from first-principles total energy calculations. The derivation is exact for radial potentials and it converges much faster than the earlier reported method of Carlsson-Gelatt-Ehrenreich (1980). They have tested this formulation for Cu using the tight binding representation of the linear muffin-tin orbital method. Their results agree with those obtained by Carlsson and co-workers and qualitatively with the other Morse-type pair potentials derived from effective medium theories.read more
Citations
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3D inverse lattice problems and Möbius inversion
TL;DR: In this paper, a general and exact solution of inverse lattice problems in physics for simple cubic (sc), fcc and binary structures is presented based on a three-dimensional Mobius inversion formula, which is unexpectedly concise and easy.
Journal ArticleDOI
Phonon dispersions and elastic constants of Ni3Al and Möbius inversion
Nan-Xian Chen,M. Li,S. J. Liu +2 more
TL;DR: In this paper, Chen et al. used the Mobius inversion formulation corresponding to inequally weighted summations for solving some three-dimensional lattice problems to obtain the pair potentials for fcc and L12 structures.
Journal ArticleDOI
Testing interaction models by using x-ray absorption spectroscopy: solid Pb
Andrea Di Cicco,Marco Minicucci,Emiliano Principi,Agnieszka Witkowska,Jaroslaw Rybicki,Robert Laskowski +5 more
TL;DR: In this paper, structural models for solid Pb were obtained from MD simulations using an empirical pair potential (Dzugutov, Larsson and Ebbsjo (DLE)), a tight-binding (TB) square-root functional, and an embedded-atom (EA) model potential parametrized by us.
Journal ArticleDOI
Mobius transform and inversion from cohesion to elastic constants
S. J. Liu,M. Li,Nan-Xian Chen +2 more
TL;DR: In this paper, the elastic constants for the FCC metals Cu, Al and Ni using the Mobius transform and a short-range three-body potential correction were calculated for ab initio electronic structure calculations.
Journal ArticleDOI
Grüneisen parameter and equations of states for copper – High pressure study
TL;DR: In this article, a consistent computational scheme is proposed for calculating various thermophysical properties under simultaneous high temperature and high pressure condition in conjunction with first principles density functional theory, whereas anharmonic contribution is added perturbatively.
References
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Book
An Introduction to the Theory of Numbers
TL;DR: The fifth edition of the introduction to the theory of numbers has been published by as discussed by the authors, and the main changes are in the notes at the end of each chapter, where the author seeks to provide up-to-date references for the reader who wishes to pursue a particular topic further and to present a reasonably accurate account of the present state of knowledge.
Journal ArticleDOI
Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals
Murray S. Daw,Michael I. Baskes +1 more
TL;DR: In this article, a semi-empirical model of metals and impurities (embedded atom method) was proposed to make possible a static treatment of the brittle fracture of a transition metal in the presence of hydrogen.
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Explicit, First-Principles Tight-Binding Theory
Ole Krogh Andersen,Ove Jepsen +1 more
TL;DR: In this paper, the minimal base of muffin-tin orbitals is transformed exactly into a tight-binding base and the linear transformations, the orbitals, and the Hamiltonian overlap are expressed in terms of one matrix, the canonical structure matrix.
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Explicit local exchange-correlation potentials
Lars Hedin,Bengt I. Lundqvist +1 more
TL;DR: In this article, the Hohenberg-Kohn-Sham local density theory is explored in view of recent advances in the theory of the interacting electron gas, and the authors discuss and provide numerical data for the effective exchange-correlation potentials mu xc for ground state problems and Vxc for excitation spectra.