Journal ArticleDOI
A fast fourier transform method for calculating the equilibrium density matrix
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In this paper, the authors calculate the low-temperature quantum density matrix by integrating numerically the Bloch equation, and the integration method uses short time propagators computed by a fast Fourier transform method.About:
This article is published in Chemical Physics Letters.The article was published on 1986-01-13. It has received 29 citations till now. The article focuses on the topics: DFT matrix & Discrete Fourier transform (general).read more
Citations
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An efficient procedure for calculating the evolution of the wave function by fast Fourier transform methods for systems with spatially extended wave function and localized potential
Robert Heather,Horia Metiu +1 more
TL;DR: In this article, the wave function at various times during the propagation was split into two parts, one localized in the interaction region and the other in the force free region; the first is propagated by a fast Fourier transform method on a grid whose size barely exceeds the interaction area, and the latter by a single application of a free particle propagator.
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Feynman path integration in quantum dynamics
TL;DR: In this article, the authors discuss the use of path integral techniques for the study of dynamical processes in many-body quantum systems, which enable the evaluation of the real-time path integral with Monte Carlo methodology.
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Dynamics and spectra of a solvated electron in water clusters
TL;DR: In this paper, the dynamics and spectra of negatively charged water clusters, containing a single excess electron, are investigated using the fast Fourier transform algorithm to solve the Schrodinger equation.
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Gaussian resolutions for equilibrium density matrices
TL;DR: The variational principle applied to the Schrodinger equation provides the equations of motion for Gaussians in a resolution of ρ T, described by their width matrix, center and scale factor, all treated as dynamical variables.
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A test of the possibility of calculating absorption spectra by mixed quantum‐classical methods
Kenneth Haug,Horia Metiu +1 more
TL;DR: In this article, the Hartree method is used to calculate the cross-section of photon absorption by a quantum system imbedded in a medium with heavy atoms, and a swarm of classical trajectories are used to generate a classical wave function.
References
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Journal ArticleDOI
Solution of the Schrödinger equation by a spectral method
TL;DR: In this paper, the spectral properties of solutions to the time-dependent Schrodinger equation were used to determine the eigenvalues and eigenfunctions of the Schrodings equation.
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A fourier method solution for the time dependent Schrödinger equation as a tool in molecular dynamics
Dan Kosloff,Ronnie Kosloff +1 more
TL;DR: In this paper, a new method is presented for the solution of the time dependent SchrBdinger equation in its application to physical and chemical molecular phenomena, which is based on discretizing space and time on a grid, and using the Fourier method to produce both spatial derivatives, and second order differencing for time derivatives.
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Solution of the Schrödinger equation by a spectral method II: Vibrational energy levels of triatomic molecules
Michael D. Feit,J. A. Fleck +1 more
TL;DR: The spectral method as discussed by the authors utilizes numerical solutions to the time-dependent Schrodinger equation to generate the energy eigenvalues and eigenfunctions of the timeindependent Schröter equation.
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Study of an F center in molten KCl
M. Parrinello,Aneesur Rahman +1 more
TL;DR: In this article, a discretized version of Feynman's path integral is used for the numerical investigation of the properties of an electron solvated in molten KC1. But the local structure around the solute electron appears to be different from that of an F center in the solid.
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A quantum-statistical Monte Carlo method; path integrals with boundary conditions
TL;DR: In this article, a new Monte Carlo method for problems in quantum statistical mechanics is described, based on the use of iterated short-time Green's functions, for which "image" approximations are used.