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Orbital Optimization in the Density Matrix Renormalization Group, with applications to polyenes and β-carotene
Debashree Ghosh, Johannes Hachmann, Takeshi Yanai +1
In previous work we have shown that the Density Matrix Renormalization Group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional…
An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry
Garnet Kin-Lic Chan, Jonathan J. Dorando, Debashree Ghosh +4
The Density Matrix Renormalisation Group (DMRG) is an electronic structure method that has recently been applied to ab-initio quantum chemistry. Even at this early stage, it has en…
Targeted Excited State Algorithms
Jonathan J. Dorando, Johannes Hachmann, Garnet Kin-Lic Chan
To overcome the limitations of the traditional state-averaging approaches in excited state calculations, where one solves for and represents all states between the ground state and…
The radical character of the acenes: A density matrix renormalization group study
Johannes Hachmann, Jonathan J. Dorando, Michael Aviles +1
We present a detailed investigation of the acene series using high-level wavefunction theory. Our ab-initio Density Matrix Renormalization Group algorithm has enabled us to carry o…
Multireference Correlation in Long Molecules with the Quadratic Scaling Density Matrix Renormalization Group
Johannes Hachmann, Wim Cardoen, Garnet Kin-Lic Chan
We have devised and implemented a local ab initio Density Matrix Renormalization Group (DMRG) algorithm to describe multireference nondynamic correlations in large systems. For lon…