Tensor product methods and entanglement optimization for ab initio quantum chemistry
@article{Szalay2015TensorPM, title={Tensor product methods and entanglement optimization for ab initio quantum chemistry}, author={Szilard Szalay and Max Pfeffer and V. Murg and Gergely Barcza and F. Verstraete and R. Schneider and O. Legeza}, journal={International Journal of Quantum Chemistry}, year={2015}, volume={115}, pages={1342-1391} }
The treatment of high-dimensional problems such as the Schrodinger equation can be approached by concepts of tensor product approximation. We present general techniques that can be used for the treatment of high-dimensional optimization tasks and time-dependent equations, and connect them to concepts already used in many-body quantum physics. Based on achievements from the past decade, entanglement-based methods—developed from different perspectives for different purposes in distinct… Expand
Figures and Tables from this paper
figure 1 table 1 figure 2 table 2 figure 3 table 3 figure 4 table 4 figure 5 table 5 figure 6 table 6 figure 7 figure 8 figure 9 figure 10 figure 11 figure 12 figure 13 figure 14 figure 15 figure 16 figure 17 figure 18 figure 19 figure 20 figure 21 figure 22 figure 23 figure 24 figure 25 figure 26 figure 27 figure 28 figure 29 figure 30 figure 31 figure 32 figure 33 figure 34 figure 35 figure 36 figure 37 figure 38 figure 39 figure 40 figure 41 figure 42 figure 43 figure 44
147 Citations
An efficient matrix product operator representation of the quantum chemical Hamiltonian.
- Physics, Computer Science
- The Journal of chemical physics
- 2015
- 76
- PDF
Concept of Orbital Entanglement and Correlation in Quantum Chemistry.
- Physics, Medicine
- Journal of chemical theory and computation
- 2021
- 5
- PDF
Discontinuous Galerkin Discretization for Quantum Simulation of Chemistry
- Physics, Mathematics
- 2019
- 6
- PDF
Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer
- Materials Science, Physics
- Journal of chemical theory and computation
- 2019
- 23
- PDF
Large-Scale Quantum Dynamics with Matrix Product States.
- Physics, Medicine
- Journal of chemical theory and computation
- 2019
- 20
- PDF
References
SHOWING 1-10 OF 315 REFERENCES
Tensor Product Approximation (DMRG) and Coupled Cluster method in Quantum Chemistry
- Physics, Mathematics
- 2013
- 14
- PDF
Diagonalization‐ and Numerical Renormalization‐Group‐Based Methods for Interacting Quantum Systems
- Physics
- 2005
- 77
- PDF
CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
- Physics, Computer Science
- Comput. Phys. Commun.
- 2014
- 106
- PDF
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
- Mathematics
- 2002
- 334
- PDF