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Coherent control time-dependent methods for determining eigenvalues of Hermitian matrices with applications to electronic structure computations

机译:相干控制时变方法确定埃尔米特矩阵的特征值并应用于电子结构计算

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Three different methods that are based on the coherent control of a time evolved wavefunction are used to determine the eigenvalues of Hermitian matrices. These methods are of special interest for determining eigenvalues of very large matrices and they replace the standard matrix diagonalization by a minimization problem of a few optimal time or phase variables. Upon inversion, the optimal time or phase variables directly provide the energies of higher eigenstates spanned by the initial wavefunction, without having to compute the wavefunctions themselves. The methods are applied to determine the electronic energies of the He and C atoms as well as a model harmonic oscillator system. All three methods scale as N 2 for a matrix whose dimension is N and they use as input only the overlap of the time evolved initial wavefunction with itself.View full textDownload full textKeywordstime-dependent Schrödinger equation, eigen states, stationary solutions, variational technique, optimization, coherent controlRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/00268976.2012.668967
机译:基于时间演化波函数的相干控制的三种不同方法用于确定埃尔米特矩阵的特征值。这些方法对于确定非常大的矩阵的特征值特别有用,它们用一些最佳时间或相位变量的最小化问题代替了标准矩阵对角化。反演时,最佳时间或相位变量将直接提供初始波函数所涵盖的较高本征态的能量,而不必自行计算波函数。该方法适用于确定He和C原子的电子能量以及模型谐波振荡器系统。对于尺寸为N的矩阵,所有这三种方法的缩放比例均为N 2 ,并且它们仅使用时间演化的初始波函数与其自身的重叠作为输入。查看全文下载全文关键字时间相关的薛定ding方程,特征状态,平稳解,变分技术,优化,相干控制相关变量var addthis_config = {ui_cobrand:“泰勒和弗朗西斯在线”,services_compact:“ citeulike,netvibes,twitter,technorati,美味,linkedin,facebook,stumbleupon,digg,google,更多“,pubid:” ra-4dff56cd6bb1830b“};添加到候选列表链接永久链接http://dx.doi.org/10.1080/00268976.2012.668967

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