Ab initio quantum chemistry using the density matrix renormalization group

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Introduction

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Exact matrix product state representation and convergence of a fully correlated electronic wavefunction in the infinite-basis limit

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Density matrix renormalization group for semiempirical quantum chemistry

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Single-Walled Carbon Nanotubes: Geometries, Electronic Properties, and Actuation

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Localized and delocalized states of a diamine cation: A critical test of wave function methodsPreprint

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On the Ordering of Sites in the Density Matrix Renormalization Group using Quantum Mutual InformationPreprint

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Build your own tensor network library: DMRjulia I. Basic library for the density matrix renormalization groupPreprint

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Nonorthogonal configuration interaction to study electron and excitation energy transfer

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Algorithms Bridging Quantum Computation and Chemistry

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Impurity hamiltonian for transition metal complexes based on the exact exchange for correlated electrons hybrid functional

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A dissertation submitted to

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Ab initio Density Matrix Renormalization Group Theory for Multireference Quantum Chemistry

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How to make electrons avoid each other: a nonlocal radius for strong correlationPreprint

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Molekulákba kódolt kvantuminformáció: átmenetifém-klaszterek elektronszerkezete

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Iterative Configuration Interaction with SelectionPreprint

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Words for maximal Subgroups of Fi24‘

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Applications of Near-Term Quantum Computers

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Excited States of Xanthophylls Revisited: Towards the Simulation of Biologically Relevant SystemsPreprint

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A Simplified State Interaction for Matrix Product State Wave FunctionsPreprint

Freitag, L., Baiardi, A., Knecht, S., & González, L. (2021) · doi:10.33774/chemrxiv-2021-brv78

Stochastic Generalized Active Space Self-Consistent Field: Theory and ApplicationPreprint

Weser, O., Guther, K., Ghanem, K., & Manni, G. L. (2021) · doi:10.33774/chemrxiv-2021-lk7rg-v2

DMRjulia: Tensor recipes for entanglement renormalization computationsPreprint

Baker, T. E., & Thompson, M. P. (2021) · arXiv (Cornell University) · doi:10.48550/arxiv.2111.14530

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Single-Walled Carbon Nanotubes

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Stochastic Generalized Active Space Self-Consistent Field: Theory and ApplicationPreprint

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Quantum Chemical Topology as a Theory of Open Quantum SystemsPreprint

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Diffusion Monte Carlo using domains in configuration space

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A DMRG-CASPT2 investigation on the electronic states of NiSi−/0/+ (n = 1–3) clusters

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Low‐lying states of FeSin −/0/+ (n = 1‐2) clusters from DMRG‐CASPT2 calculations

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Resource Estimates for Excited-State Calculations of Diarylethenes on Fault-Tolerant Photonic Quantum Computers

Kanno, S., Kobayashi, T., Keithley, K., & Gao, Q. (2025) · ACS Omega · doi:10.1021/acsomega.4c09568

Comparing Machine‐Learned Matrix Product State as a Wavefunction Ansatz vs. Classifier

Dey, M., & Ghosh, D. (2025) · International Journal of Quantum Chemistry · doi:10.1002/qua.70060

Geometric and electronic structures of FeBn−/0/+ clusters (n = 1–3): insights from advanced computational methods

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Exploring the low‐lying states of CrB n −/0/+ ( n = 1–3) clusters using DMRG‐CASPT2 method

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Numerical Tensor Methods with Explicitly Correlated Wave Functions for Bound-State Stability of Coulomb Three-Body Systems

Melgaard, M. (2025) · Progress in theoretical chemistry and physics · doi:10.1007/978-3-031-85167-4_2

A quantum eigenvalue solver based on tensor networks

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Multi-reference perturbation theories based on the DOCI wavefunction

Otani, Y., Nakatani, K., & Nakatani, N. (2025) · The Journal of Chemical Physics · doi:10.1063/5.0293297

Combined influence of the QM methods, active space size, Franck–Condon approximation, Herzberg–Teller effect and Duschinsky effect on vibrationally resolved electronic spectra: insights from firefly oxyluciferin

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Disentangling Cooperative Electron Correlation and Primary Coordination Sphere Effects in [4Fe-4S] + Structural Isomerism and π-Acid Activation

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DMRG/FQ: A Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges

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Quantum control of the coupled motion of electrons and nuclei

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Open-source implementation of the anti-Hermitian contracted Schrödinger equation for electronic ground and excited states

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Exact factorization of fermionic many-body excited-state wave functions: Case study of the harmonic problem

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Perturbative Coordinate Descent Full Configuration Interaction

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Scalable and Physics-Informed Multireference Implementation with Spin–Orbit Couplings via Modern HPC Clusters

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Holistic simulation of iron–sulfur cluster electronic and physical structures with hybrid density functional approximation reduced density matrix functional theory

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Stochastic Difference-Dedicated Configuration Interaction for Magnetic Exchange in Large Active Spaces

Bonfirraro, L., Weser, O., Calzado, C. J., Robert, V., & Manni, G. L. (2026) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.6c00620

Stable, Fast, and Accurate Kohn–Sham Matrix Reconstruction in Gaussian Basis for Open-Shell Molecular and Condensed-Phase Systems via Density Matrix Penalization

Chai, Z., & Luber, S. (2026) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.6c00580

Resolving the Structures of AlM2O4+ (M = Fe, Co) through Multireference Methods

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Adaptive configuration interaction shell model for nuclear structure calculations

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Size-extensive auxiliary-field quantum Monte Carlo with perturbative coupled cluster trial wavefunctions

Zhang, Y., Mahajan, A., Damour, Y., & Sharma, S. (2026) · The Journal of Chemical Physics · doi:10.1063/5.0341498

Resolving the S0/S1 Crossing Topology for the Excited-State Origin of Watasenia scintillans Bioluminescence

Peng, C., Pi, S., Liu, Y., & Ma, H. (2026) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6c02533

DMRG for Multi-Component Quantum Systems: A Symmetry-Aware and Unified Framework

Sun, X., & Ma, H. (2026) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.6c01338

A Near-FCI Framework for Vibrationally Resolved X-ray Absorption Spectra

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Quantum chemistry using the density matrix renormalization group

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Strongly correlated systems and density matrix renormalization group in quantum chemistryPreprint

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Recent progress in ab initio density matrix renormalization group methodology

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Chapter 7 The Density Matrix Renormalization Group in Quantum Chemistry

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