Singlet–Triplet Gaps through Incremental Full Configuration Interaction
نویسندگان
چکیده
منابع مشابه
Rank-Restricted Full Configuration Interaction
which is a linear combination of n-electron configurations, or determinants, with coefficients equal to c!. The components |Φ! form an orthonormal basis of the wavefunction. The determinants are the set of features that comprise the wavefunction, so we can optimize them by minimizing the electronic energy. To determine the energy of the wavefunction c, the Schrödinger equation in matrix form reads
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One of the emerging computational approaches in nuclear physics is the full configuration interaction (FCI) method for solving the many-body nuclear Hamiltonian in a sufficiently large single-particle basis space to obtain exact answers either directly or by extrapolation. The lowest eigenvalues and corresponding eigenvectors for very large, sparse and unstructured nuclear Hamiltonian matrices ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2017
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.7b03998