New developments in the multiscale hybrid energy density computational method

Sun Min¹, Wang Shanying², Wang Dianwu¹, Wang Chongyu^{1, 2, †,}

DV-DAC major flow chart. Here,is the matrix element of Hamiltonian of subsystem,is the basis function of subsystem,H^αis the Hamiltonian of subsystem,C^αis the combination coefficient of basis function in subsystem,is the eigenvalue of subsystem,β= 1/κ_BT,κ_Bis the Boltzmann constant, andαin expressionis the mixing coefficient.