Density Matrix Renormalization Group (DMRG)-based Approaches in Computational Chemistry

An authoritative overview of Density Matrix Renormalization Group (DMRG)-based Approaches for the simulation of complex systems

Haibo Ma (Author), Ulrich Schollwöck (Author), Zhigang Shuai (Author)

9780323856942, Elsevier Science

Paperback / softback, published 7 September 2022

336 pages
22.9 x 15.2 x 2.2 cm, 0.52 kg

Density Matrix Renormalization Group (DMRG)-based Approaches in Computational Chemistry outlines important theories and algorithms of DMRG-based approaches and explores their use in computational chemistry. Beginning with an introduction to DMRG and DMRG-based approaches, the book goes on to discuss the key theories and applications of DMRG, from DMRG for semi-empirical and ab-initio quantum chemistry, to DMRG in embedded environments, frequency spaces and quantum dynamics. Drawing on the experience of its expert authors, sections detail recent ideas and key developments, providing an up-to-date view of current developments in the field for students and researchers in quantum chemistry.

1. Introduction to Density Matrix Renormalization Group (DMRG)
2. DMRG approaches
3. Tensor product state and MPS/MPO/TNS
4. DMRG for semi-empirical quantum chemistry
5. DMRG for ab-initio quantum chemistry
6. DMRG-CASSCF
7. Post-DMRG
8. Relativistic DMRG
9. DMRG embedded in environments
10. DMRG in frequency space
11. tDMRG quantum dynamics

Subject Areas: Physical chemistry [PNR]