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physics.chem-ph2024
Chemical Potentials and the One-Electron Hamiltonian of the Second-Order Perturbation Theory from the Functional Derivative Approach
Jiachen Li, Weitao Yang
We develop a functional derivative approach to calculate the chemical potentials of the second-order perturbation theory (MP2). In the functional derivative approach, the correlati…
physics.chem-ph2024★ 15 cited
Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
Jiachen Li, Yu Jin, Jincheng Yu +2
We present an efficient particle-particle random phase approximation (ppRPA) approach that predicts accurate excitation energies of point defects, including the nitrogen-vacancy (N…