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A general second order complete active space self-consistent-field solver for large-scale systems
Qiming Sun, Jun Yang, Garnet Kin-Lic Chan
We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases.…
A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics
Joshua S. Kretchmer, Garnet Kin-Lic Chan
We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems.…
Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: a study with an auxiliary-field quantum Monte Carlo solver
Bo-Xiao Zheng, Joshua S. Kretchmer, Hao Shi +2
We investigate the cluster size convergence of the energy and observables using two forms of density matrix embedding theory (DMET): the original cluster form (CDMET) and a new for…
Matrix Product Operators, Matrix Product States, and ab initio Density Matrix Renormalization Group algorithms
Garnet Kin-Lic Chan, Anna Keselman, Naoki Nakatani +2
Current descriptions of the ab initio DMRG algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a mor…
Five years of density matrix embedding theory
Sebastian Wouters, Carlos A. Jiménez-Hoyos, Garnet K. -L. Chan
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for qu…
A practical guide to density matrix embedding theory in quantum chemistry
Sebastian Wouters, Carlos A. Jiménez-Hoyos, Qiming Sun +1
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is…