Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science ...
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In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of ...
Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637, United States ...
This is a preview. Log in through your library . Abstract The approximate self-consistent field equations of Roothaan (1951) are studied from the standpoint of density matrix theory. Their direct ...
A Python code to perform density matrix embedding theory calculations for periodic system. pDMET can compute the ground-state energy as well as the quasiparticle band structure of solids. Please cite ...
ABSTRACT: In the present paper, a generalization of the method of partial summation of the expansion of the thermodynamical potential is proposed. This generalization allows one to obtain the ...
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