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- W3100936699 abstract "We introduce the Nuclear Electronic All-Particle Density Matrix Renormalization Group (NEAP-DMRG) method for solving the time-independent Schrodinger equation simultaneously for electrons and other quantum species. In contrast to already existing multicomponent approaches, in this work we construct from the outset a multi-reference trial wave function with stochastically optimized non-orthogonal Gaussian orbitals. By iterative refining of the Gaussians' positions and widths, we obtain a compact multi-reference expansion for the multicomponent wave function. We extend the DMRG algorithm to multicomponent wave functions to take into account inter- and intra-species correlation effects. The efficient parametrization of the total wave function as a matrix product state allows NEAP-DMRG to accurately approximate full configuration interaction energies of molecular systems with more than three nuclei and twelve particles in total, which is currently a major challenge for other multicomponent approaches. We present NEAP-DMRG results for two few-body systems, i.e., H$_2$ and H$_3^+$, and one larger system, namely BH$_3$" @default.
- W3100936699 created "2020-11-23" @default.
- W3100936699 creator A5039903479 @default.
- W3100936699 creator A5044639034 @default.
- W3100936699 creator A5073958621 @default.
- W3100936699 creator A5084771027 @default.
- W3100936699 date "2020-05-26" @default.
- W3100936699 modified "2023-10-14" @default.
- W3100936699 title "Nuclear-electronic all-particle density matrix renormalization group" @default.
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