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Hamiltonian (quantum mechanics)
About: Hamiltonian (quantum mechanics) is a research topic. Over the lifetime, 48698 publications have been published within this topic receiving 1078123 citations. The topic is also known as: Hamiltonian.
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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.
Abstract: We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We will discuss: (a) partial occupancies within the framework of the linear tetrahedron method and the finite temperature density-functional theory, (b) iterative methods for the diagonalization of the Kohn-Sham Hamiltonian and a discussion of an efficient iterative method based on the ideas of Pulay's residual minimization, which is close to an order Natoms2 scaling even for relatively large systems, (c) efficient Broyden-like and Pulay-like mixing methods for the charge density including a new special ‘preconditioning’ optimized for a plane-wave basis set, (d) conjugate gradient methods for minimizing the electronic free energy with respect to all degrees of freedom simultaneously. We have implemented these algorithms within a powerful package called VAMP (Vienna ab-initio molecular-dynamics package). The program and the techniques have been used successfully for a large number of different systems (liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semi-conducting surfaces, phonons in simple metals, transition metals and semiconductors) and turned out to be very reliable.
47,666 citations
TL;DR: In this article, it was shown that the Aharonov-Bohm effect can be interpreted as a geometrical phase factor and a general formula for γ(C) was derived in terms of the spectrum and eigen states of the Hamiltonian over a surface spanning C.
Abstract: A quantal system in an eigenstate, slowly transported round a circuit C by varying parameters R in its Hamiltonian Ĥ(R), will acquire a geometrical phase factor exp{iγ(C)} in addition to the familiar dynamical phase factor. An explicit general formula for γ(C) is derived in terms of the spectrum and eigenstates of Ĥ(R) over a surface spanning C. If C lies near a degeneracy of Ĥ, γ(C) takes a simple form which includes as a special case the sign change of eigenfunctions of real symmetric matrices round a degeneracy. As an illustration γ(C) is calculated for spinning particles in slowly-changing magnetic fields; although the sign reversal of spinors on rotation is a special case, the effect is predicted to occur for bosons as well as fermions, and a method for observing it is proposed. It is shown that the Aharonov-Bohm effect can be interpreted as a geometrical phase factor.
7,425 citations
TL;DR: The condition of self-adjointness as discussed by the authors ensures that the eigenvalues of a Hamiltonian are real and bounded below, replacing this condition by the weaker condition of $\mathrm{PT}$ symmetry, one obtains new infinite classes of complex Hamiltonians whose spectra are also real and positive.
Abstract: The condition of self-adjointness ensures that the eigenvalues of a Hamiltonian are real and bounded below. Replacing this condition by the weaker condition of $\mathrm{PT}$ symmetry, one obtains new infinite classes of complex Hamiltonians whose spectra are also real and positive. These $\mathrm{PT}$ symmetric theories may be viewed as analytic continuations of conventional theories from real to complex phase space. This paper describes the unusual classical and quantum properties of these theories.
5,626 citations
TL;DR: In this article, potential-dependent transformations are used to transform the four-component Dirac Hamiltonian to effective two-component regular Hamiltonians, which already contain the most important relativistic effects, including spin-orbit coupling.
Abstract: In this paper, potential‐dependent transformations are used to transform the four‐component Dirac Hamiltonian to effective two‐component regular Hamiltonians. To zeroth order, the expansions give second order differential equations (just like the Schrodinger equation), which already contain the most important relativistic effects, including spin–orbit coupling. One of the zero order Hamiltonians is identical to the one obtained earlier by Chang, Pelissier, and Durand [Phys. Scr. 34, 394 (1986)]. Self‐consistent all‐electron and frozen‐core calculations are performed as well as first order perturbation calculations for the case of the uranium atom using these Hamiltonians. They give very accurate results, especially for the one‐electron energies and densities of the valence orbitals.
3,585 citations
Book•
01 Jan 1967
TL;DR: In this article, Ratiu and Cushman introduce differential theory calculus on manifolds and derive an overview of qualitative and topological properties of differentiable properties of topological dynamics.
Abstract: Introduction Foreward by Tudor Ratiu and Richard Cushman Preliminaries Differential Theory Calculus on Manifolds Analytical Dynamics Hamiltonian and Lagrangian Systems Hamiltonian Systems with Symmetry Hamiltonian-Jacobi Theory and Mathematical Physics An Outline of Qualitative Dynamics Topological Dynamics Differentiable Dynamics Hamiltonian Dynamics Celestial Mechanics The Two-Body Problem The Three-Body Problem.
3,561 citations