Ab initio quantum chemistry using the density matrix renormalization group

Cited by (557)

Items 301–400 of 557

1. Density-matrix renormalization group algorithm with multi-level active space
   Yingjin Ma, Jing Wen, Haibo Ma · 2015 · The Journal of Chemical Physics
2. Polaritonic Chemistry Using the Density Matrix Renormalization Group Method
   Mikuláš Matoušek, Nam Vu, Niranjan Govind, Jonathan Joseph Foley, Libor Veis · 2024 · Journal of Chemical Theory and Computation
3. Alternation of Singlet and Triplet States in Carbon‐Based Chain Molecules and Its Astrochemical Implications: Results of an Extensive Theoretical Study
   Ioan Bâldea · 2019 · Advanced Theory and Simulations
4. Accuracy of ghost rotationally invariant slave-boson and dynamical mean field theory as a function of the impurity-model bath size
   Tsung-Han Lee, Nicola Lanatà, Gabriel Kotliar · 2023 · Physical review. B./Physical review. B
5. Interacting models for twisted bilayer graphene: A quantum chemistry approach
   Fabian M. Faulstich, Kevin D. Stubbs, Qinyi Zhu, Tomohiro Soejima, Rohit Dilip, Huanchen Zhai, Raehyun Kim, Michael P. Zaletel, Garnet Kin‐Lic Chan, Lin Lin · 2023 · Physical review. B./Physical review. B
6. Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain
   Jan Brandejs, Jakub Višňák, Libor Veis, Mihály Maté, Örs Legeza, Jiří Pittner · 2020 · The Journal of Chemical Physics
7. Is Externally Corrected Coupled Cluster Always Better Than the Underlying Truncated Configuration Interaction?
   Ilias Magoulas, Karthik Gururangan, Piotr Piecuch B, J. Emiliano Deustua, Jun Shen · 2021 · Journal of Chemical Theory and Computation
8. A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element Derivatives
   Quan Manh Phung, Yasin Muchammad, Takeshi Yanai, Abhik Ghosh · 2021 · JACS Au
9. Spiers Memorial Lecture: Quantum chemistry, classical heuristics, and quantum advantage
   Chan, Garnet Kin-Lic · 2024 · Faraday Discussions
10. Ground and excited state first-order properties in many-body expanded full configuration interaction theory
    Janus Juul Eriksen, Jürgen Gauss · 2020 · The Journal of Chemical Physics
11. Full configuration interaction quantum Monte Carlo treatment of fragments embedded in a periodic mean field
    Evelin Martine Corvid Christlmaier, Daniel Kats, Ali Alavi, Denis Usvyat · 2022 · The Journal of Chemical Physics
12. On the fly swapping algorithm for ordering of degrees of freedom in density matrix renormalization group
    Weitang Li, Jiajun Ren, Hengrui Yang, Zhigang Shuai · 2022 · Journal of Physics Condensed Matter
13. Kylin 1.0: An ab‐initio density matrix renormalization group quantum chemistry program
    Zhaoxuan Xie, Yinxuan Song, Fangwen Peng, Jianhao Li, Yifan Cheng, Lingzhi Zhang, Yingjin Ma, Yingqi Tian, Zhen Luo, Haibo Ma · 2023 · Journal of Computational Chemistry
14. Uniqueness of density-to-potential mapping for fermionic lattice systems
    J. P. Coe, Irene D’Amico, V. V. França · 2015 · Europhysics Letters (EPL)
15. Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas–Kroll–Hess Transformation: Case Studies on 4d Transition Metals
    Lan Nguyen Tran, Yuki Kurashige, Takeshi Yanai · 2014 · Journal of Chemical Theory and Computation
16. Expressibility of comb tensor network states (CTNS) for the P-cluster and the FeMo-cofactor of nitrogenase
    Zhendong Li · 2021 · Electronic Structure
17. Excited States of Xanthophylls Revisited: Toward the Simulation of Biologically Relevant Systems
    Mattia Bondanza, Denis Jacquemin, Benedetta Mennucci · 2021 · The Journal of Physical Chemistry Letters
18. Density matrix renormalization group for bosonic quantum Hall effect
    Dmitry L. Kovrizhin · 2010 · Physical Review B
19. Density-matrix functional method for electronic properties of impurities
    Richard G. Hennig, Anders E Carlsson · 2001 · Physical review. B, Condensed matter
20. Beyond CCSD(T) Accuracy at Lower Scaling with Auxiliary Field Quantum Monte Carlo
    Ankit Mahajan, James H. Thorpe, Jo S. Kurian, David R. Reichman, Devin A. Matthews, Sandeep Sharma · 2025 · Journal of Chemical Theory and Computation
21. Cluster many-body expansion: A many-body expansion of the electron correlation energy about a cluster mean field reference
    Vibin Abraham, Nicholas J. Mayhall · 2021 · The Journal of Chemical Physics
22. Entanglement production by independent quantum channels
    Örs Legeza, Florian Gebhard, Jörg Rissler · 2006 · Physical Review B
23. Breaking the curse of dimension for the electronic Schrödinger equation with functional analysis
    James S. M. Anderson, Farnaz Heidar‐Zadeh, Paul W. Ayers · 2018 · Computational and Theoretical Chemistry
24. Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn(Salen)
    Andrej Antalík, Libor Veis, Jiří Brabec, Ondřej Demel, Örs Legeza, Jiřı́ Pittner · 2019 · The Journal of Chemical Physics
25. Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)
    Jakub Lang, Andrej Antalík, Libor Veis, Jan Brandejs, Jiří Brabec, Örs Legeza, Jiřı́ Pittner · 2020 · Journal of Chemical Theory and Computation
26. Correlator product state study of molecular magnetism in the giant Keplerate Mo 72 Fe 30
    Eric Neuscamman, Garnet Kin‐Lic Chan · 2012 · Physical Review B
27. Group functions approach based on the combination of strictly local geminals and molecular orbitals
    Andrey M. Tokmachev, Andrei L. Tchougréeff · 2005 · International Journal of Quantum Chemistry
28. Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet
    Joonho Lee, David W. Small, Martin Head‐Gordon · 2018 · The Journal of Chemical Physics
29. Advances in Parallel Heat Bath Configuration Interaction
    Duy‐Khoi Dang, Joshua A. Kammeraad, Paul Martin Zimmerman · 2022 · The Journal of Physical Chemistry A
30. Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules
    Zoran Sukurma, Martin Schlipf, Moritz Humer, Amir Taheridehkordi, Georg Kresse · 2023 · Journal of Chemical Theory and Computation
31. Local Oxidation States in {FeNO} 6–8 Porphyrins: Insights from DMRG/CASSCF–CASPT2 Calculations
    Quan Manh Phung, Ho Ngoc Nam, Abhik Ghosh · 2023 · Inorganic Chemistry
32. Neural network backflow for ab initio quantum chemistry
    An-Jun Liu, Bryan K. Clark · 2024 · Physical review. B./Physical review. B
33. Possibility of [1,5] Sigmatropic Shifts in Bicyclo[4.2.0]octa-2,4-dienes
    Hannelore Goossens, Johan Maurits Winne, Sebastian Wouters, Laura Hermosilla, Pierre J. De Clercq, Michel Waroquier, Véronique Van Speybroeck, Şaron Çatak · 2015 · The Journal of Organic Chemistry
34. UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model
    Takashi Kawakami, Koichi Miyagawa, Sandeep Sharma, Tôru Saitô, Mitsuo Shoji, Satoru Yamada, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi · 2018 · Journal of Computational Chemistry
35. Efficient representation of long-range interactions in tensor network algorithms
    Matthew J. O’Rourke, Zhendong Li, Garnet Kin‐Lic Chan · 2018 · Physical review. B./Physical review. B
36. Stimulated X-ray Raman and Absorption Spectroscopy of Iron–Sulfur Dimers
    Daeheum Cho, Jérémy R. Rouxel, Shaul Mukamel, Garnet Kin‐Lic Chan, Zhendong Li · 2019 · The Journal of Physical Chemistry Letters
37. Toward Full Configuration Interaction for Transition-Metal Complexes
    Alan E. Rask, Paul Martin Zimmerman · 2021 · The Journal of Physical Chemistry A
38. Using Higher-Order Singular Value Decomposition To Define Weakly Coupled and Strongly Correlated Clusters: The n-Body Tucker Approximation
    Nicholas J. Mayhall · 2017 · Journal of Chemical Theory and Computation
39. Three-Legged Tree Tensor Networks with SU(2) and Molecular Point Group Symmetry
    Klaas Gunst, Frank Verstraete, Dimitri Van Neck · 2019 · Journal of Chemical Theory and Computation
40. Correlated one-body potential from second-order Møller-Plesset perturbation theory: Alternative to orbital-optimized MP2 method
    Lan Nguyen Tran, Takeshi Yanai · 2013 · The Journal of Chemical Physics
41. Information Theory Meets Quantum Chemistry: A Review and Perspective
    Yilin Zhao, Dongbo Zhao, Chunying Rong, Shubin Liu, Paul W. Ayers · 2025 · Entropy
42. Full-valence density matrix renormalisation group calculations on meta-benzyne based on unrestricted natural orbitals. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicals
    Takashi Kawakami, Tôru Saitô, Sandeep Sharma, Shusuke Yamanaka, Satoru Yamada, Takahito Nakajima, Mitsutaka Okumura, Kizashi Yamaguchi · 2017 · Molecular Physics
43. Toward Large-Scale Restricted Active Space Calculations Inspired by the Schmidt Decomposition
    Gergely Barcza, Miklós Antal Werner, Gergely Zaránd, Anton Pershin, Zsolt Benedek, Örs Legeza, Tibor Szilvási · 2022 · The Journal of Physical Chemistry A
44. Stable bipolarons in open quantum systems
    Mattia Moroder, M. Grundner, François Damanet, Ulrich Schollwöck, Sam Mardazad, Stuart Flannigan, Thomas Köhler, Sebastian Paeckel · 2023 · Physical review. B./Physical review. B
45. Vibrational adaptive sampling configuration interaction
    Ethan Lesko, Muhammad Ardiansyah, Kurt R. Brorsen · 2019 · The Journal of Chemical Physics
46. Mean-field density matrix decompositions
    Janus Juul Eriksen · 2020 · The Journal of Chemical Physics
47. MultiPsi : A python‐driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
    Mickaël G. Delcey · 2023 · Wiley Interdisciplinary Reviews Computational Molecular Science
48. Molecular g-tensors from analytical response theory and quasi-degenerate perturbation theory in the framework of complete active space self-consistent field method
    Lan Nguyen Tran, Jakub Chalupský, Takeshi Yanai · 2015 · Molecular Physics
49. Decay Rate of Correlated Real-Space Delocalization Measures: Insights into Chemical Bonding and Mott Transitions from Hydrogen Chains
    A. Gallo‐Bueno, Miroslav Kohout, Ángel Martín Pendás · 2016 · Journal of Chemical Theory and Computation
50. Method for making 2-electron response reduced density matrices approximately N-representable
    Caitlin Lanssens, Paul W. Ayers, Dimitri Van Neck, Stijn De Baerdemacker, Klaas Gunst, Patrick Bultinck · 2018 · The Journal of Chemical Physics
51. Quasiparticle energy spectra of isolated atoms from coupled-cluster singles and doubles (CCSD): Comparison with exact CI calculations
    Hirofumi Nishi, Taichi Kosugi, Yoritaka Furukawa, Yu‐ichiro Matsushita · 2018 · The Journal of Chemical Physics
52. Minimal Matrix Product States and Generalizations of Mean-Field and Geminal Wave Functions
    Henrik R. Larsson, Carlos A. Jiménez-Hoyos, Garnet Kin‐Lic Chan · 2020 · Journal of Chemical Theory and Computation
53. Mechanistic photophysics and photochemistry of unnatural bases and sunscreen molecules: insights from electronic structure calculations
    Bin‐Bin Xie, Xiu-Fang Tang, Xiang‐Yang Liu, Xue‐Ping Chang, Ganglong Cui · 2021 · Physical Chemistry Chemical Physics
54. Accurate non-covalent interaction energies on noisy intermediate-scale quantum computers via second-order symmetry-adapted perturbation theory
    Matthias Loipersberger, Fionn D. Malone, Alicia R. Welden, Robert M. Parrish, Thomas Fox, Matthias Degroote, Elica S. Kyoseva, Nikolaj Moll, Raffaele Santagati, Michael Streif · 2023 · Chemical Science
55. Role of the pair potential for the saturation of generalized Pauli constraints
    Örs Legeza, Christian Schilling · 2018 · Physical Review A
56. The Ag+ state falls below 3Ag- at carotenoid-relevant conjugation lengths
    Elliot J. Taffet, Gregory D. Scholes · 2017 · Chemical Physics
57. Elucidating cation–cation interactions in neptunyl dications using multi-reference ab initio theory
    Aleksandra Leszczyk, Paweł Tecmer, Örs Legeza, Katharina Bogusławski · 2018 · Physical Chemistry Chemical Physics
58. Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces
    Laimutis Bytautas, J. Dukelsky · 2018 · Computational and Theoretical Chemistry
59. A density matrix renormalization group investigation on the electronic states of MnGen −/0/+ (n = 1–3) clusters
    Van Tran, Quoc Tri Tran · 2021 · International Journal of Quantum Chemistry
60. Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules
    Qingxu Li, Yuanping Yi, Zhigang Shuai · 2008 · Journal of Computational Chemistry
61. Mutual information prediction for strongly correlated systems
    Pavlo Golub, Andrej Antalík, Pavel Beran, Jiří Brabec · 2023 · Chemical Physics Letters
62. Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory
    Daniel S. King, Donald G. Truhlar, Laura Gagliardi · 2023 · Journal of Chemical Theory and Computation
63. Multireference perturbation theories based on the Dyall Hamiltonian
    Alexander Yu. Sokolov · 2024 · Advances in quantum chemistry
64. NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}6–10 Complexes
    Quan Manh Phung, Ho Ngoc Nam, Vic Austen, Takeshi Yanai, Abhik Ghosh · 2025 · Inorganic Chemistry
65. Fully variational incremental CASSCF
    Duy‐Khoi Dang, Paul Martin Zimmerman · 2021 · The Journal of Chemical Physics
66. Near-exact nuclear gradients of complete active space self-consistent field wave functions
    James E. T. Smith, Joonho Lee, Sandeep Sharma · 2022 · The Journal of Chemical Physics
67. Compressing multireference character of wave functions via fermionic mode optimization
    Mihály Máté, Klára Petrov, Szilárd Szalay, Örs Legeza · 2022 · Journal of Mathematical Chemistry
68. Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
    Yixiao Chen, Linfeng Zhang, E Weinan, Roberto Car · 2023 · Journal of Chemical Theory and Computation
69. Correlated Electronic Properties of a Graphene Nanoflake: Coronene
    Suryoday Prodhan, S. Mazumdar, S. Ramasesha · 2019 · Molecules
70. Effective dimension reduction with mode transformations: Simulating two-dimensional fermionic condensed matter systems with matrix-product states
    Christian Krumnow, Libor Veis, Jens Eisert, Örs Legeza · 2021 · Physical review. B./Physical review. B
71. Generalization of the exponential basis for tensor network representations of long-range interactions in two and three dimensions
    Zhendong Li, Matthew J. O’Rourke, Garnet Kin‐Lic Chan · 2019 · Physical review. B./Physical review. B
72. Functional tensor network solving many-body Schrödinger equation
    Rui Hong, Ya-Xuan Xiao, Jie Hu, An-Chun Ji, Shi-Ju Ran · 2022 · Physical review. B./Physical review. B
73. PPV Polymerization through the Gilch Route: Diradical Character of Monomers
    Jelena Đurđević, Sebastian Wouters, Julia Romanova, Akihiro Shimizu, Benoît R. Champagne, Tanja Junkers, Dirk J. M. Vanderzande, Dimitri Van Neck, Michel Waroquier, Véronique Van Speybroeck et al. · 2015 · Chemistry - A European Journal
74. Electronic structures of NbGen −/0/+ ( n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group ‐CASPT2 calculations
    Van Tran, Quoc Tri Tran · 2020 · Journal of Computational Chemistry
75. Tensor networks as conformal transformations
    Ashley Milsted, Guifré Vidal · 2018 · arXiv (Cornell University)
76. Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems
    Jacob J. Wardzala, Matthew R. Hennefarth, Valay Agarawal, Bhavnesh Jangid, Aniruddha Seal, Matthew R. Hermes, D W King, Laura Gagliardi · 2026 · Chemical Reviews
77. Two-dimensional quantum lattice models via mode optimized hybrid CPU-GPU density matrix renormalization group method
    Andor Menczer, Kornél Kapás, Miklós Antal Werner, Örs Legeza · 2024 · Physical review. B./Physical review. B
78. Mixed-Precision Implementation of the Density Matrix Renormalization Group
    Yingqi Tian, Zhaoxuan Xie, Zhen Luo, Haibo Ma · 2022 · Journal of Chemical Theory and Computation
79. Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems
    Vera Krewald, Dimitrios A. Pantazis · 2019 · Challenges and advances in computational chemistry and physics
80. Analysis of the tailored coupled-cluster method in quantum chemistry
    Faulstich, F.M., Andre Laestadius, Örs Legeza, Schneider, R., Kvaal, S. · 2019 · Repository of the Academy's Library (Library of the Hungarian Academy of Sciences)
81. TD-DMRG Study of Exciton Dynamics with both Thermal and Static Disorders for Fenna-Matthews-Olson Complex
    Zirui Sheng, Tong Jiang, Weitang Li, Zhigang Shuai · 2024 · Journal of Chemical Theory and Computation
82. Low-symmetry vacancy-related spin qubit in hexagonal boron nitride
    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. · 2024 · npj Computational Materials
83. Tensor Network State Algorithms on AI Accelerators
    Andor Menczer, Örs Legeza · 2024 · Journal of Chemical Theory and Computation
84. Massively Parallel Tensor Network State Algorithms on Hybrid CPU-GPU Based Architectures
    Andor Menczer, Örs Legeza · 2025 · Journal of Chemical Theory and Computation
85. Elucidating the multi-configurational character of the firefly dioxetanone anion and its prototypes in the biradical region using full valence active spaces
    Yingjin Ma · 2020 · Physical Chemistry Chemical Physics
86. Predicting the FCI Energy of Large Systems to Chemical Accuracy from Restricted Active Space Density Matrix Renormalization Group Calculations
    Gero Friesecke, Gergely Barcza, Örs Legeza · 2023 · Journal of Chemical Theory and Computation
87. The seniority quantum number in Tensor Network States
    Klaas Gunst, Dimitri Van Neck, Peter A. Limacher, Stijn De Baerdemacker · 2021 · SciPost Chemistry
88. Importance of dynamical electron correlation in diabatic couplings of electron-exchange processes
    Soichiro Nishio, Yuki Kurashige · 2022 · The Journal of Chemical Physics
89. Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
    Victor P. Vysotskiy, Magne Torbjörnsson, Hao Jiang, Ernst D. Larsson, Lili Cao, Ulf Ryde, Huanchen Zhai, Seunghoon Lee, Garnet Kin‐Lic Chan · 2023 · The Journal of Chemical Physics
90. Orbital Optimization of Large Active Spaces via AI-Accelerators
    Örs Legeza, Andor Menczer, Ádám Ganyecz, Miklós Antal Werner, Kornél Kapás, Jeff R. Hammond, Sotiris S. Xantheas, Martin Ganahl, Frank Neese · 2025 · Journal of Chemical Theory and Computation
91. Real-space parallel density matrix renormalization group with adaptive boundaries*
    Fuzhou Chen, Chen Cheng, Hong‐Gang Luo · 2021 · Chinese Physics B
92. Simplified State Interaction for Matrix Product State Wave Functions
    Leon Freitag, Alberto Baiardi, Stefan Knecht, Leticia González · 2021 · Journal of Chemical Theory and Computation
93. Addressing strong correlation by approximate coupled-pair methods with active-space and full treatments of three-body clusters
    Ilias Magoulas, Jun Shen, Piotr Piecuch B · 2022 · Molecular Physics
94. Substituent and Solvent Effects on the Photoisomerization of Cinnamate Derivatives: An XMS-CASPT2 Study
    Atsuro Nomoto, Naoto Inai, Takeshi Yanai, Yukihiro Okuno · 2022 · The Journal of Physical Chemistry A
95. A transformed framework for dynamic correlation in multireference problems
    Alexander Yu. Sokolov, Garnet Kin‐Lic Chan · 2015 · The Journal of Chemical Physics
96. Physical Principles of Constructing Hybrid QM/MM Procedures
    Andrei L. Tchougréeff, Andrey M. Tokmachev · 2003 · Progress in theoretical chemistry and physics
97. Ab Initio Wavefunction Approaches to Spin States
    Carmen Sousa, Coen de Graaf · 2015
98. Downfolded Configuration Interaction for Chemically Accurate Electron Correlation
    Jiasheng Li, Jun Yang · 2022 · The Journal of Physical Chemistry Letters
99. Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding
    Pavel Beran, Katarzyna Pernal, Fabijan Pavošević, Libor Veis · 2023 · The Journal of Physical Chemistry Letters
100. Hilbert space multireference coupled cluster tailored by matrix product states
     Ondřej Demel, Jan Brandejs, Jakub Lang, Jiří Brabec, Libor Veis, Örs Legeza, Jiřı́ Pittner · 2023 · The Journal of Chemical Physics