3 papers
physics.chem-ph2026
Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory
Yang Shen, Yichen Fan, Weitao Yang
Recent advances in occupancy extrapolation (OE) show that potential of orbital-occupation based energy functions can describe electronic excitations. Here, the OE method in the par…
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…
cond-mat.str-el2026
On the correlation between entanglement and the negative sign problem
Ping Xu, Yang Shen, Yuan-Yao He +1
In this work, we study the correlation between entanglement and the negative sign problem in quantum Monte Carlo for the simulation of low-dimensional strongly correlated quantum m…