Ab initio quantum chemistry using the density matrix renormalization group

Cited by (557)

Items 401–500 of 557

1. Quantum Computation of Conical Intersections on a Programmable Superconducting Quantum Processor
   Shoukuan Zhao, Diandong Tang, Xiaoxiao Xiao, Ruixia Wang, Qiming Sun, Zhe Chen, Xiaoxia Cai, Zhendong Li, Haifeng Yu, Wei‐Hai Fang · 2024 · The Journal of Physical Chemistry Letters
2. Peridinin Torsional Distortion and Bond-Length Alternation Introduce Intramolecular Charge-Transfer and Correlated Triplet Pair Intermediate Excited States
   Elliot J. Taffet, Gregory D. Scholes · 2018 · The Journal of Physical Chemistry B
3. Can large active‐space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO+
   Naoki Nakatani, Masahiko Hada · 2018 · Journal of Computational Chemistry
4. Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
   Stephan Kupfer, Maria Wächtler, Julien Guthmuller · 2022 · ChemPhotoChem
5. Accurate correlation energies in one-dimensional systems from small system-adapted basis functions
   Thomas E. Baker, Kieron Burke, Steven R. White · 2018 · Physical review. B./Physical review. B
6. Molecule in soft-crystal at ground and excited states: Theoretical approach
   Jia‐Jia Zheng, Shigeyoshi Sakaki · 2022 · Journal of Photochemistry and Photobiology C Photochemistry Reviews
7. On the highest oxidation states of the actinoids in AnO4 molecules (An = Ac – Cm): A DMRG ‐CASSCF study
   Jun‐Bo Lu, Xue‐Lian Jiang, Jia‐Qi Wang, Han‐Shi Hu, W. H. Eugen Schwarz, Jun Li · 2022 · Journal of Computational Chemistry
8. Dynamical Simulations of Carotenoid Photoexcited States Using Density Matrix Renormalization Group Techniques
   Dilhan Manawadu, Darren J. Valentine, William Barford · 2023 · The Journal of Physical Chemistry A
9. Hilbert space renormalization for the many-electron problem
   Zhendong Li, Garnet Kin‐Lic Chan · 2016 · The Journal of Chemical Physics
10. Electronic States of CoSin–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations
    Van Tran · 2021 · The Journal of Physical Chemistry A
11. MATRIX PRODUCT STATE REPRESENTATION FOR SLATER DETERMINANTS AND CONFIGURATION INTERACTION STATES
    PIETRO SILVI, DAVIDE ROSSINI, Rosario Fazio, GIUSEPPE E. SANTORO, Vittorio Giovannetti · 2012 · International Journal of Modern Physics B
12. Structured tensor computations: blocking, symmetries and kronecker factorizations
    Charles F. Van Loan, Stefan Ragnarsson · 2012 · eCommons (Cornell University)
13. Matrix Product State representation for Slater Determinants and Configuration Interaction States
    Pietro Silvi, Davide Rossini, Giuseppe E. Santoro, Vittorio Giovannetti · 2014
14. QCMaquis 4.0: Multipurpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group
    Kalman Szenes, Nina Glaser, Mihael Eraković, Valentin Barandun, Maximilian Mörchen, Robin Feldmann, Stefano Battaglia, Alberto Baiardi, Markus Reiher · 2025 · The Journal of Physical Chemistry A
15. FCIQMC-CASPT2 with Imaginary-Time-Averaged Wave Functions
    Arta Anushirwan Safari, Robert J. Anderson, Ali Alavi, Giovanni Li Manni · 2025 · Journal of Chemical Theory and Computation
16. Quantum chemical approaches to [NiFe] hydrogenase
    Valerie Vaissier Welborn, Troy Van Voorhis · 2017 · Essays in Biochemistry
17. Inversion Symmetry of Singular Values and a New Orbital Ordering Method in Tensor Train Approximations for Quantum Chemistry
    Mi-Song Dupuy, Gero Friesecke · 2021 · SIAM Journal on Scientific Computing
18. Improved hybrid parallel strategy for density matrix renormalization group method*
    Fuzhou Chen, Chen Cheng, Hong‐Gang Luo · 2020 · Chinese Physics B
19. Future directions of chemical theory and computation
    Yuyuan Lu, Geng Deng, Zhigang Shuai · 2021 · Pure and Applied Chemistry
20. Classical and quantum orbital correlations in molecular electronic states
    Onur Pusuluk, Mahir H. Yeşiller, Gökhan Torun, Özgür Esat Müstecaplıoğlu, Ersin Yurtsever, Vlatko Vedral · 2022 · New Journal of Physics
21. A truncated Davidson method for the efficient “chemically accurate” calculation of full configuration interaction wavefunctions without any large matrix diagonalization
    Stephen J. Cotton · 2022 · The Journal of Chemical Physics
22. Chemical Bonding in Open‐Shell Transition‐Metal Complexes
    Katharina Bogusławski, Markus Reiher · 2014
23. Magic entanglement renormalization for quantum fields
    Yijian Zou, Martin Ganahl, Guifré Vidal · 2019 · arXiv (Cornell University)
24. Quantum sensor in a single layer van der Waals material
    Rohit Babar, Gergely Barcza, Anton Pershin, Hyoju Park, Oscar Bulancea-Lindvall, Gergő Thiering, Örs Legeza, Jamie H. Warner, Igor A. Abrikosov, Ádám Gali et al. · 2021 · arXiv (Cornell University)
25. NNQS-SCI: Tackling Trillion-Dimensional Hilbert Space with Adaptive Neural Network Quantum States
    Bowen Kan, Yumeng Zhou, Daiyou Xie, Pengyu Zhou, Yunquan Zhang, Honghui Shang · 2025 · International Conference for High Performance Computing, Networking, Storage and Analysis (SC)
26. Geometric and electronic structures of CrSi−/0/+ (n = 1–3) clusters from DMRG-CASPT2 calculations
    Van Tran · 2021 · Chemical Physics Letters
27. Multi-body wave function of ground and low-lying excited states using unornamented deep neural networks
    Tomoya Naito, Hisashi Naito, Koji Hashimoto · 2023 · Physical Review Research
28. Solving the Electronic Schrödinger Equation by Pairing Tensor-Network State with Neural Network Quantum State
    Bowen Kan, Yingqi Tian, Daiyou Xie, Yangjun Wu, Yi Fan, Honghui Shang · 2024 · Mathematics
29. Fast Emulation of Fermionic Circuits with Matrix Product States
    Justin Provazza, Klaas Gunst, Huanchen Zhai, Garnet Kin‐Lic Chan, Toru Shiozaki, Nicholas C. Rubin, Alec F. White · 2024 · Journal of Chemical Theory and Computation
30. Toward Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo
    Zoran Sukurma, Martin Schlipf, Moritz Humer, Amir Taheridehkordi, Georg Kresse · 2024 · Journal of Chemical Theory and Computation
31. Efficient Simulation of Inhomogeneously Correlated Systems Using Block Interaction Product States
    Yifan Cheng, Zhaoxuan Xie, Xiaoyu Xie, Haibo Ma · 2024 · Journal of Chemical Theory and Computation
32. Time-reversal symmetry adaptation in relativistic density matrix renormalization group algorithm
    Zhendong Li · 2023 · The Journal of Chemical Physics
33. Statistical errors in reduced density matrices sampled from quantum circuit simulation and the impact on multireference perturbation theory
    Soichiro Nishio, Yuki Oba, Yuki Kurashige · 2023 · Physical Chemistry Chemical Physics
34. Spin-Adapted Externally Contracted Multireference Configuration Interaction Method Based on Selected Reference Configurations
    Yinxuan Song, Wei Huang, Chungen Liu, Yibo Lei, Bingbing Suo, Haibo Ma · 2024 · The Journal of Physical Chemistry A
35. Electron group functions for the analysis of the electronic structures of molecules
    Andrey M. Tokmachev, Richard Dronskowski · 2005 · Journal of Computational Chemistry
36. Efficient optimization of neural network backflow for a b i n i t i o quantum chemistry
    An-Jun Liu, Bryan K. Clark · 2025 · Physical review. B./Physical review. B
37. Entanglement-Minimized Orbitals Enable Faster Quantum Simulation of Molecules
    Zhendong Li · 2025 · Physical Review Letters
38. Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians
    Luca Bonfirraro, Oskar Weser, Maru Song, Giovanni Li Manni · 2025 · Journal of Chemical Theory and Computation
39. Matrix Product States and Density Matrix Renormalization Group Algorithm
    Naoki Nakatani · 2018 · Elsevier eBooks
40. Making quantum chemistry compressive and expressive: Toward practical ab‐initio simulation
    Jun Yang · 2024 · Wiley Interdisciplinary Reviews Computational Molecular Science
41. Renormalized density matrix downfolding: A rigorous framework in learning emergent models from ab initio many-body calculations
    Yueqing Chang, Sonali Joshi, Lucas K. Wagner · 2024 · Physical review. B./Physical review. B
42. Entanglement and Mutual Information in Molecules: Comparing Localized and Delocalized Orbitals
    Lorenzo Tenti, Stefan Peeters, Emmanuel Giner, Celestino Angeli · 2024 · Journal of Chemical Theory and Computation
43. Tensor network state methods and quantum information theory for strongly correlated molecular systems
    Miklós Antal Werner, Andor Menczer, Örs Legeza · 2025 · Advances in quantum chemistry
44. Hybrid parallel optimization of density matrix renormalization group method
    Fuzhou Chen, Chen Cheng, Hong‐Gang Luo · 2019 · Acta Physica Sinica
45. Adiabatic models for the quantum dynamics of surface scattering with lattice effects
    Qingyong Meng, Junbo Chen, Jianxing Ma, Xingyu Zhang, Jun Chen · 2022 · Physical Chemistry Chemical Physics
46. Toward a Stochastic Complete Active Space Second-Order Perturbation Theory
    Arta Anushirwan Safari, Robert J. Anderson, Giovanni Li Manni · 2023 · The Journal of Physical Chemistry A
47. How much tetraradical character is present in the Si6Ge9 cluster?
    David Casanova · 2014 · Journal of Computational Chemistry
48. Wavefunction quality of single- and multi-reference coupled-cluster and configuration interaction methods: The P4 and H8 model systems
    Daniel Pape, Michael Hanrath · 2011 · Chemical Physics
49. Studies on entanglement entropy for Hubbard model with hole-doping and external magnetic field
    K.L. Yao, Yanchao Li, X.Z. Sun, Q.M. Liu, Yi Qin, Hua‐Hua Fu, Guoying Gao · 2005 · Physics Letters A
50. Seniority-zero linear canonical transformation theory
    Daniel F. Calero-Osorio, Paul W. Ayers · 2026 · The Journal of Chemical Physics
51. Projection-Based DMRG-in-DFT Embedding Corrected by Nonadditive Exchange-Correlation
    Enzo Monino, Daria Drwal, Pavel Beran, Michał Hapka, Libor Veis, Katarzyna Pernal · 2026 · Journal of Chemical Theory and Computation
52. Combining Density Functional Embedding Theory and DMRG-NEVPT2 to Treat Large Active Spaces: Addressing Electronic Structure Complexity in Single-Atom Alloys
    Phillips Hutchison, Ziyang Wei, Emily A. Carter · 2026 · Journal of Chemical Theory and Computation
53. Investigation of challenging spin systems using M onte C arlo configuration interaction and the density matrix renormalization group
    J. P. Coe, Nuno M. S. Almeida, Martin J. Paterson · 2017 · Journal of Computational Chemistry
54. High-Performance Computing for Density Matrix Renormalization Group
    Yingqi Tian, Haibo Ma · 2022 · Current Chinese Science
55. Parallel Multicoordinate Descent Methods for Full Configuration Interaction
    Yuejia Zhang, Weiguo Gao, Yingzhou Li · 2025 · Journal of Chemical Theory and Computation
56. Efficient and systematic calculation of arbitrary observables for the matrix product state excitation ansatz
    Osborne, Jesse J., McCulloch, Ian P. · 2025 · Physical Review Research
57. Treating Spin–Orbit Coupling and Spin–Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CI
    Lucas Lang, Vijay Gopal Chilkuri, Frank Neese · 2025 · Journal of Chemical Theory and Computation
58. A theoretical investigation on the intermolecular potential curve between ruthenium tetroxide and NOX (X = 1, 2)
    Kentaro Kido · 2021 · International Journal of Quantum Chemistry
59. Electron Detachments of NbSin–/0 (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations
    Van Tran · 2023 · The Journal of Physical Chemistry A
60. Three Lagrangians for the complete-active space coupled-cluster method
    Simen Kvaal · 2023 · The Journal of Chemical Physics
61. DMRG-Tailored Coupled Cluster Method in the 4c-Relativistic Domain: General Implementation and Application to the NUHFI and NUF3 Molecules
    Jakub Višňák, Jan Brandejs, Mihály Máté, Lucas Visscher, Örs Legeza, Jiřı́ Pittner · 2024 · Journal of Chemical Theory and Computation
62. Wave-function initialization in an infinite-chain density-matrix renormalization-group algorithm
    Liqun Sun, Jun Zhang, Shaojin Qin, Yian Lei · 2002 · Physical review. B, Condensed matter
63. Employing broken symmetry effects from unrestricted coupled cluster wave function to determine dynamic and non‐dynamic electron correlation during triple bond breaking in the N2 molecule
    Robert Toboła · 2018 · International Journal of Quantum Chemistry
64. Unveiling the electronic and molecular structure of a trinuclear ruthenium cluster containing one nitrosyl ligand
    Ana Paula de Lima Batista, Jamile Rocha Pavan, Marcos A. Ribeiro, Sofia Nikolaou · 2024 · Journal of Molecular Structure
65. HEISENBERG MODEL AND ITS APPLICATIONS TO π-CONJUGATED SYSTEMS
    Shuhua Li, Jing Ma, Yuansheng Jiang · 2002 · Journal of Theoretical and Computational Chemistry
66. Automatic selection of active spaces for strongly correlated systems using machine learning algorithms
    Pavlo Golub, Andrej Antalík, Libor Veis, Jiří Brabec · 2020 · arXiv (Cornell University)
67. Exact density functional theory with the density matrix renormalization group
    Edwin Miles Stoudenmire, Lucas O. Wagner, Steven R. White, Kieron Burke · 2011 · arXiv (Cornell University)
68. Spin-generator coordinate method for electronic structure
    Amir Ayati, Hugh G. A. Burton, Patrick Bultinck, Stijn De Baerdemacker · 2025 · The Journal of Chemical Physics
69. An Efficient and Robust Implementation of CASSCF Linear Response Theory
    Tommaso Nottoli, Lorenzo Lapi, Riccardo Alessandro, Ivan Giannì, Federica Pes, Filippo Lipparini · 2025 · The Journal of Physical Chemistry A
70. Clifford augmented density matrix renormalization group for ab initio quantum chemistry
    Lizhong Fu, Honghui Shang, Jinlong Yang, Chu Guo · 2025 · Physical review. B./Physical review. B
71. Mixed-Precision Ab Initio Tensor Network State Methods Adapted for NVIDIA Blackwell Technology via Emulated FP64 Arithmetic
    Cole Brower, Samuel Rodriguez Bernabeu, Jeff R. Hammond, John A. Gunnels, Sotiris S. Xantheas, Martin Ganahl, Andor Menczer, Örs Legeza · 2026 · Journal of Chemical Theory and Computation
72. Chemical master equation parameter exploration using DMRG
    John P. Zima, Schuyler B. Nicholson, Todd R. Gingrich · 2025 · The Journal of Chemical Physics
73. UNO DMRG CASCI calculations of effective exchange integrals form-phenylene-bis-methylene spin clusters
    Takashi Kawakami, Shinsuke Sano, Tôru Saitô, Sandeep Sharma, Mitsuo Shoji, Satoru Yamada, Yu Takano, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima et al. · 2017 · Molecular Physics
74. Density matrix renormalization group for ab initio quantum chemistry Hamiltonian
    Haibo Ma, Ulrich Schollwöck, Zhigang Shuai · 2022 · Elsevier eBooks
75. Electronic wavefunction with maximally entangled MPS representation
    Benedikt R. Graswald, Gero Friesecke · 2021 · The European Physical Journal D
76. Excitation spectra of fully correlated donor-acceptor complexes by density matrix renormalisation group
    Gergely Barcza, Anton Pershin, Ádám Gali, Örs Legeza · 2022 · Molecular Physics
77. Postmodern Electronic Structure Theory
    Joonho Lee · 2019 · eScholarship (California Digital Library)
78. SC1MC-2020: A database of transition metal complexes for training ML models to predict one-and two-site entropies
    Pavlo Golub, Pavel Beran, Libor Veis, Jiří Brabec · 2021 · arXiv (Cornell University)
79. Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning
    Pavlo Golub, Chao Yang, Vojtěch Vlček, Libor Veis · 2025 · The Journal of Physical Chemistry Letters
80. Adaptive Variational Quantum Simulations of Periodic Materials Using Qubit-Encoded Wave Functions
    Xiaopeng Li, Yi Fan, Jie Liu, Zhenyu Li, Jinlong Yang · 2025 · Journal of Chemical Theory and Computation
81. Theoretical insights into exchange coupling interactions in two biomimetic mixed-valence manganese complexes: A density matrix renormalization group study
    Cheng Peng, Ke Niu, Yinxuan Song, Haibo Ma · 2025 · Polyhedron
82. Assessing the Reliability of Truncated Coupled Cluster Wave Function: Estimating the Distance from the Exact Solution
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83. The software landscape for the density matrix renormalization group
    Per Sehlstedt, Jan Brandejs, Paolo Bientinesi, Lars Karlsson · 2026 · Computer Physics Communications
84. Wavefunction Optimization at the Complete Basis Set Limit with Multiwavelets and DMRG
    Martina Nibbi, Luca Frediani, Evgueni Dinvay, Christian B. Mendl · 2025 · The Journal of Physical Chemistry A
85. Augmenting Density Matrix Renormalization Group with Matchgates and Clifford Circuits
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86. A Stochastic Cluster Expansion for Electronic Correlation in Large Systems
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87. A Deterministic Framework for Neural Network Quantum States in Quantum Chemistry
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88. Role of Excited States in Charge-Carrier-Induced CO Desorption from Single-Atom Alloys: Insights into Charge Transfer from Correlated Wavefunction Calculations
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89. Plasmon-Driven Charge Transfer Aids Selective Nonthermal Vibrational Excitation in Nitrobenzenethiol on Silver Nanoparticles: Insights from Embedded Correlated Wavefunction Calculations
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90. Efficient and reliable modeling of large π -electron systems with the Pariser–Parr–Pople Hamiltonian and pCCD-based methods
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91. The Valence Bond Calculations on Conjugated Hydrocarbons of Medium to Infinite Sizes
    Jing Ma, Shuhua Li, Chungen Liu, Yuansheng Jiang · 2003 · Journal of the Chinese Chemical Society
92. Atom-Based Strong Correlation Method: An Orbital Selection Algorithm
    Aaron C. West · 2017 · The Journal of Physical Chemistry A
93. Two-electron wavefunctions are matrix product states with bond dimension three
    Gero Friesecke, Benedikt R. Graswald · 2022 · Journal of Mathematical Physics
94. Recent progress and application of computational chemistry to understand inorganic photochemistry
    Thomas J. Penfold, Conor D. Rankine, Julien Eng · 2021 · Elsevier eBooks
95. Electron Correlation
    Takao Tsuneda · 2014 · Springer eBooks
96. Photochemistry of Biological Systems: Excited-State Electronic Structure Calculations and Nonadiabatic Dynamics Simulations with QM/MM Methods
    Xiang-Yang Liu, Wei‐Hai Fang, Ganglong Cui · 2022 · Elsevier eBooks
97. Computational Techniques for Strong Electron Correlation: Matrix Product State Ansatz and its Optimization
    Madhumita Rano, Sumanta K. Ghosh, Debashree Ghosh · 2023 · Elsevier eBooks
98. Weighted Trace-Penalty Minimization for Full Configuration Interaction
    Weiguo Gao, Yingzhou Li, Hanxiang Shen · 2024 · SIAM Journal on Scientific Computing
99. Low-Cost Generation of Optimal Molecular Orbitals for Multireference CI Expansion: Natural Orbitals Versus Rényi Entropy Minimized Orbitals Provided by the Density Matrix Renormalization Group
    Klára Petrov, Zsolt Benedek, Ádám Ganyecz, Gergely Barcza, András Olasz, Örs Legeza · 2024 · Progress in theoretical chemistry and physics
100. Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians
     Nicholas P. Bauman, Libor Veis, Karol Kowalski, Jiří Brabec · 2025 · Journal of Chemical Theory and Computation