Efficient Solution of the Electronic Eigenvalue Problem Using Wavepacket Propagation
نویسندگان
چکیده
منابع مشابه
the problem of divine hiddenness
این رساله به مساله احتجاب الهی و مشکلات برهان مبتنی بر این مساله میپردازد. مساله احتجاب الهی مساله ای به قدمت ادیان است که به طور خاصی در مورد ادیان ابراهیمی اهمیت پیدا میکند. در ادیان ابراهیمی با توجه به تعالی خداوند و در عین حال خالقیت و حضور او و سخن گفتن و ارتباط شهودی او با بعضی از انسانهای ساکن زمین مساله ای پدید میاید با پرسشهایی از قبیل اینکه چرا ارتباط مستقیم ویا حداقل ارتباط وافی به ب...
15 صفحه اولEfficient use of the Generalized Eigenvalue Problem
We analyze the systematic errors made when using the generalized eigenvalue problem to extract energies and matrix elements in lattice gauge theory. Effective theories such as HQET are also discussed. Numerical results are shown for the extraction of ground-state and excited B-meson masses and the ground-state decay constant in the static approximation.
متن کاملNumerical solution of a quadratic eigenvalue problem
We consider the quadratic eigenvalue problem (QEP) (λ2M + λG + K)x = 0, where M = MT is positive definite, K = KT is negative definite, and G = −GT . The eigenvalues of the QEP occur in quadruplets (λ, λ,−λ,−λ) or in real or purely imaginary pairs (λ,−λ). We show that all eigenvalues of the QEP can be found efficiently and with the correct symmetry, by finding a proper solvent X of the matrix e...
متن کاملDiscretization techniques for the efficient solution of the eigenvalue problem in heterostructures
A systematic development of efficient discretization schemes for the numerical evaluation of the eigenvalues of the Single Band Effective Mass Equation (SBEME) that describes the motion of electrons in an ideal periodic crystal is presented. The approach presented makes use of the translational symmetry of the crystal lattice and utilizes the quantum mechanical properties of the momentum operat...
متن کاملOn the nonnegative inverse eigenvalue problem of traditional matrices
In this paper, at first for a given set of real or complex numbers $sigma$ with nonnegative summation, we introduce some special conditions that with them there is no nonnegative tridiagonal matrix in which $sigma$ is its spectrum. In continue we present some conditions for existence such nonnegative tridiagonal matrices.
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2018
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.7b01258