Continuous Phase-Space Kinetics for Strongly Correlated Electrons
A cinematic scientific demonstration of the Quantum Boltzmann Equation Self-Consistent-Field (QBE-SCF) solver, replacing exponential combinatorial active spaces with continuous thermodynamic density relaxation.
Mean-Field Singularity
Conventional single-determinant self-consistent field methods (RHF, UHF, DFT) suffer catastrophic derivative cusps and unphysical spin-symmetry breaking at dissociation bifurcations, avoided crossings, and conical seams.
Kinetic BGK Relaxation
QBE-SCF introduces continuous thermodynamic propagation of one-electron reduced density matrices via a Bhatnagar-Gross-Krook (BGK) collision operator, driving natural orbital populations toward finite-temperature equilibrium.
O(N³) Scaling Bound
Bypassing factorial combinatorial configuration interaction active-space truncation (CASSCF/DMRG), QBE-SCF achieves exact asymptotic multi-reference limits with polynomial $O(N^3)$ computational scaling.