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algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
python function » protein function (Expand Search)
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A Genetic Algorithm Approach for Compact Wave Function Representations in Spin-Adapted Bases
Published 2025“…<i>Quantum Anamorphosis</i> addresses this challenge through physically motivated localization of molecular orbitals and site reordering, which yield unique block-diagonal Hamiltonian matrices and compact spin-adapted many-body wave functions. In this work, we introduce a genetic algorithm to identify optimal orbital/site orderings that enhance wave function compactness, thereby enabling the study of larger systems than previously possible. …”
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ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “<i>N</i>” Dimensional Sub-Hilbert Space
Published 2020“…In order to overcome such shortcoming, we develop a generalized algorithm, “ADT” to generate the nonadiabatic equations through symbolic manipulation and to construct highly accurate diabatic surfaces for molecular processes involving excited electronic states. …”
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Algorithm results based on FE simulated likelihood functions.
Published 2020“…<p>(A) Nodule depth estimation by the algorithm with the likelihood functions obtained by FEM simulation. …”