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Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy…
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Density Matrix Renormalization Group (DMRG) algorithm has been extremely successful for computing the ground states of one-dimensional quantum many-body systems. For problems concerned with mixed quantum states, however, it is less…
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We have applied the momentum space version of the Density Matrix Renormalization Group method ($k$-DMRG) in quantum chemistry in order to study the accuracy of the algorithm in the new context. We have shown numerically that it is possible…
A simplified version of White's Density Matrix Renormalization Group (DMRG) algorithm has been used to find the ground state of the free particle on a tight-binding lattice. We generalize this algorithm to treat the tight-binding particle…
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Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
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We develop a density matrix renormalization group (DMRG) algorithm for constrained quantum lattice models that successfully {\it{implements the local constraints as symmetries in the contraction of the matrix product states and matrix…