3 papers
physics.chem-ph2026
Occupancy Extrapolation: Reaching Many Excited Electronic States from Ground State Calculations
Yichen Fan, Weitao Yang
The SCF DFT approach defines the system energy as a function of orbital occupancy. Inspired by Landau Fermi liquid theory, we develop an occupancy extrapolation (OE) method tha…
physics.chem-ph2026
Derivative Discontinuity in Many-Body Perturbation Theory and Chemical Potentials in Random Phase Approximation
Jiachen Li, Weitao Yang
We derive analytical expressions for chemical potentials within the random phase approximation (RPA), equivalently the energy functional evaluated using non interacting Green'…
physics.chem-ph2026
Velocity Gauge for Oscillator Strength in SCF theory
Yang Shen, Yichen Fan, Weitao Yang
Delta self-consistent-field (SCF) theory is widely used for electronic excitation energy calculations. However, calculating the corresponding oscillator strengths is challengin…