☰

cached image

Garnet K.L. Chan - Publications

Affiliations: 
2004-2012 Chemistry and Chemical Biology Cornell University, Ithaca, NY, United States 
 2012- Chemistry Princeton University, Princeton, NJ 
Area:
theoretical chemistry
Website:
https://www.princeton.edu/chemistry/news/archive/index.xml?id=6135
Tree Info Similar researchers PubMed Report error

59 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2025 Liang YH, Zhang X, Chan GK, Berkelbach TC, Ye HZ. Efficient Implementation of the Random Phase Approximation with Domain-Based Local Pair Natural Orbitals. Journal of Chemical Theory and Computation. PMID 40042463 DOI: 10.1021/acs.jctc.4c01540  0.607
2025 Cui ZH, Yang J, Tölle J, Ye HZ, Yuan S, Zhai H, Park G, Kim R, Zhang X, Lin L, Berkelbach TC, Chan GK. Ab initio quantum many-body description of superconducting trends in the cuprates. Nature Communications. 16: 1845. PMID 39984448 DOI: 10.1038/s41467-025-56883-x  0.59
2024 Alavi A, Allen M, Atalar K, Berkelbach TC, Booth GH, Burton HGA, Chan GK, Craciunescu L, Danilov D, Dobrautz W, Evangelista FA, Filip MA, Giner E, Greene-Diniz G, Grüneis A, et al. Stochastic and low-scaling techniques: general discussion. Faraday Discussions. PMID 39404254 DOI: 10.1039/d4fd90042a  0.732
2024 Alavi A, Atalar K, Berkelbach TC, Booth GH, Chan GK, Evangelista FA, Goldzak T, Grüneis A, Harsha G, Kapil V, Knowles P, Lepetit MB, Liebert J, Nejad A, Neufeld VA, et al. Correlation in extended systems: general discussion. Faraday Discussions. PMID 39400722 DOI: 10.1039/d4fd90044h  0.754
2024 Abraham V, Atalar K, Berard KO, Booth GH, Burton HGA, Chan GK, Evangelista FA, Filip MA, Giner E, Gunasekera A, Knowles PJ, Lepetit MB, Liao K, Loos PF, Magnusson E, et al. Novel perturbative and variational methods for stronger correlations: general discussion. Faraday Discussions. PMID 39378043 DOI: 10.1039/d4fd90041c  0.748
2024 Yang J, Cui ZH, Mahajan A, Zhai H, Reichman DR, Chan GK. Benchmarking the exponential ansatz for the Holstein model. The Journal of Chemical Physics. 161. PMID 39248383 DOI: 10.1063/5.0225428  0.488
2024 Mejía L, Sharma S, Baer R, Chan GK, Rabani E. Convergence Analysis of the Stochastic Resolution of Identity: Comparing Hutchinson to Hutch++ for the Second-Order Green's Function. Journal of Chemical Theory and Computation. PMID 39189663 DOI: 10.1021/acs.jctc.4c00862  0.641
2024 Zhang X, Li C, Ye HZ, Berkelbach TC, Chan GK. Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics. The Journal of Chemical Physics. 161. PMID 38949583 DOI: 10.1063/5.0212274  0.613
2023 Zhai H, Larsson HR, Lee S, Cui ZH, Zhu T, Sun C, Peng L, Peng R, Liao K, Tölle J, Yang J, Li S, Chan GK. Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond. The Journal of Chemical Physics. 159. PMID 38108484 DOI: 10.1063/5.0180424  0.601
2023 Di Felice R, Mayes ML, Richard RM, Williams-Young DB, Chan GK, de Jong WA, Govind N, Head-Gordon M, Hermes MR, Kowalski K, Li X, Lischka H, Mueller KT, Mutlu E, Niklasson AMN, et al. A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of Chemical Theory and Computation. PMID 37769271 DOI: 10.1021/acs.jctc.3c00419  0.607
2023 Lee S, Lee J, Zhai H, Tong Y, Dalzell AM, Kumar A, Helms P, Gray J, Cui ZH, Liu W, Kastoryano M, Babbush R, Preskill J, Reichman DR, Campbell ET, ... ... Chan GK, et al. Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry. Nature Communications. 14: 1952. PMID 37029105 DOI: 10.1038/s41467-023-37587-6  0.516
2021 Zhai H, Chan GK. Low communication high performance ab initio density matrix renormalization group algorithms. The Journal of Chemical Physics. 154: 224116. PMID 34241198 DOI: 10.1063/5.0050902  0.302
2021 Lee S, Zhai H, Sharma S, Umrigar CJ, Chan GK. Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources. Journal of Chemical Theory and Computation. PMID 34018739 DOI: 10.1021/acs.jctc.1c00205  0.47
2020 Eriksen JJ, Anderson TA, Deustua JE, Ghanem K, Hait D, Hoffmann MR, Lee S, Levine DS, Magoulas I, Shen J, Tubman NM, Whaley KB, Xu E, Yao Y, Zhang N, ... ... Chan GK, et al. The Ground State Electronic Energy of Benzene. The Journal of Physical Chemistry Letters. 8922-8929. PMID 33022176 DOI: 10.1021/acs.jpclett.0c02621  0.698
2020 Sun Q, Zhang X, Banerjee S, Bao P, Barbry M, Blunt NS, Bogdanov NA, Booth GH, Chen J, Cui ZH, Eriksen JJ, Gao Y, Guo S, Hermann J, Hermes MR, ... ... Chan GK, et al. Recent developments in the PySCF program package. The Journal of Chemical Physics. 153: 024109. PMID 32668948 DOI: 10.1063/5.0006074  0.742
2019 Cui ZH, Zhu T, Chan GK. Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory. Journal of Chemical Theory and Computation. PMID 31815466 DOI: 10.1021/acs.jctc.9b00933  0.358
2019 Li Z, Guo S, Sun Q, Chan GK. Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations. Nature Chemistry. PMID 31570817 DOI: 10.1038/s41557-019-0337-3  0.523
2019 Motta M, Shee J, Zhang S, Chan GK. Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition. Journal of Chemical Theory and Computation. PMID 31091103 DOI: 10.1021/Acs.Jctc.8B00996  0.635
2019 Li Z, Li J, Dattani NS, Umrigar CJ, Chan GK. The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations. The Journal of Chemical Physics. 150: 024302. PMID 30646701 DOI: 10.1063/1.5063376  0.537
2018 Guo S, Li Z, Chan GK. A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces. Journal of Chemical Theory and Computation. PMID 29927592 DOI: 10.1021/acs.jctc.8b00273  0.559
2018 Guo S, Li Z, Chan GK. Communication: An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces. The Journal of Chemical Physics. 148: 221104. PMID 29907045 DOI: 10.1063/1.5031140  0.537
2018 Kivlichan ID, McClean J, Wiebe N, Gidney C, Aspuru-Guzik A, Chan GK, Babbush R. Quantum Simulation of Electronic Structure with Linear Depth and Connectivity. Physical Review Letters. 120: 110501. PMID 29601758 DOI: 10.1103/Physrevlett.120.110501  0.468
2017 Sun Q, Berkelbach TC, McClain JD, Chan GK. Gaussian and plane-wave mixed density fitting for periodic systems. The Journal of Chemical Physics. 147: 164119. PMID 29096515 DOI: 10.1063/1.4998644  0.586
2017 Ronca E, Li Z, Jimenez-Hoyos CA, Chan GK. Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians. Journal of Chemical Theory and Computation. PMID 28953377 DOI: 10.1021/Acs.Jctc.7B00682  0.76
2017 Sayfutyarova ER, Sun Q, Chan GK, Knizia G. Automated construction of molecular active spaces from atomic valence orbitals. Journal of Chemical Theory and Computation. PMID 28731706 DOI: 10.1021/Acs.Jctc.7B00128  0.716
2017 Sokolov AY, Guo S, Ronca E, Chan GK. Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes. The Journal of Chemical Physics. 146: 244102. PMID 28668022 DOI: 10.1063/1.4986975  0.716
2017 Li Z, Chan GK. Spin-projected matrix product states (SP-MPS): a versatile tool for strongly correlated systems. Journal of Chemical Theory and Computation. PMID 28467847 DOI: 10.1021/acs.jctc.7b00270  0.532
2017 McClain J, Sun Q, Chan GK, Berkelbach TC. Gaussian-based coupled-cluster theory for the ground state and band structure of solids. Journal of Chemical Theory and Computation. PMID 28218843 DOI: 10.1021/Acs.Jctc.7B00049  0.609
2017 Sun Q, Berkelbach TC, Blunt NS, Booth GH, Guo S, Li Z, Liu J, McClain JD, Sayfutyarova ER, Sharma S, Wouters S, Chan GK. P y SCF: the Python‐based simulations of chemistry framework Wires Computational Molecular Science. 8. DOI: 10.1002/Wcms.1340  0.707
2016 Sun Q, Chan GK. Quantum Embedding Theories. Accounts of Chemical Research. 49: 2705-2712. PMID 27993005 DOI: 10.1021/acs.accounts.6b00356  0.302
2016 Chan GK, Keselman A, Nakatani N, Li Z, White SR. Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms. The Journal of Chemical Physics. 145: 014102. PMID 27394094 DOI: 10.1063/1.4955108  0.513
2016 Roemelt M, Guo S, Chan GK. A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions. The Journal of Chemical Physics. 144: 204113. PMID 27250285 DOI: 10.1063/1.4950757  0.337
2016 Li Z, Chan GK. Hilbert space renormalization for the many-electron problem. The Journal of Chemical Physics. 144: 084103. PMID 26931677 DOI: 10.1063/1.4942174  0.556
2016 Guo S, Watson MA, Hu W, Sun Q, Chan GK. N -electron valence state perturbation theory based on a density matrix renormalization group reference function, with applications to the chromium dimer and a trimer model of poly-p-phenylene vinylene. Journal of Chemical Theory and Computation. PMID 26914415 DOI: 10.1021/acs.jctc.5b01225  0.37
2015 Olivares-Amaya R, Hu W, Nakatani N, Sharma S, Yang J, Chan GK. The ab-initio density matrix renormalization group in practice. The Journal of Chemical Physics. 142: 034102. PMID 25612684 DOI: 10.1063/1.4905329  0.568
2014 Sharma S, Chan GK. Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states. The Journal of Chemical Physics. 141: 111101. PMID 25240335 DOI: 10.1063/1.4895977  0.52
2014 Sharma S, Yanai T, Booth GH, Umrigar CJ, Chan GK. Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer. The Journal of Chemical Physics. 140: 104112. PMID 24628157 DOI: 10.1063/1.4867383  0.495
2014 Nakatani N, Wouters S, Van Neck D, Chan GK. Linear response theory for the density matrix renormalization group: efficient algorithms for strongly correlated excited states. The Journal of Chemical Physics. 140: 024108. PMID 24437866 DOI: 10.1063/1.4860375  0.321
2013 Knizia G, Chan GK. Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory. Journal of Chemical Theory and Computation. 9: 1428-32. PMID 26587604 DOI: 10.1021/ct301044e  0.713
2013 Clark BK, Kinder JM, Neuscamman E, Chan GK, Lawler MJ. Striped spin liquid crystal ground state instability of kagome antiferromagnets. Physical Review Letters. 111: 187205. PMID 24237558 DOI: 10.1103/Physrevlett.111.187205  0.333
2013 Schütz M, Yang J, Chan GK, Manby FR, Werner HJ. The orbital-specific virtual local triples correction: OSV-L(T). The Journal of Chemical Physics. 138: 054109. PMID 23406100 DOI: 10.1063/1.4789415  0.497
2012 Knizia G, Chan GK. Density matrix embedding: a simple alternative to dynamical mean-field theory. Physical Review Letters. 109: 186404. PMID 23215304 DOI: 10.1103/PhysRevLett.109.186404  0.729
2012 Yang J, Chan GK, Manby FR, Schütz M, Werner HJ. The orbital-specific-virtual local coupled cluster singles and doubles method. The Journal of Chemical Physics. 136: 144105. PMID 22502499 DOI: 10.1063/1.3696963  0.483
2012 Sharma S, Chan GK. Spin-adapted density matrix renormalization group algorithms for quantum chemistry. The Journal of Chemical Physics. 136: 124121. PMID 22462849 DOI: 10.1063/1.3695642  0.496
2011 Hachmann J, Frazier BA, Wolczanski PT, Chan GK. A theoretical study of the 3d-M(smif)2 complexes: structure, magnetism, and oxidation states. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3236-44. PMID 21954028 DOI: 10.1002/Cphc.201100286  0.645
2011 Tam ES, Parks JJ, Shum WW, Zhong YW, Santiago-Berríos MB, Zheng X, Yang W, Chan GK, Abruña HD, Ralph DC. Single-molecule conductance of pyridine-terminated dithienylethene switch molecules. Acs Nano. 5: 5115-23. PMID 21574612 DOI: 10.1021/Nn201199B  0.618
2011 Zgid D, Chan GK. Dynamical mean-field theory from a quantum chemical perspective. The Journal of Chemical Physics. 134: 094115. PMID 21384958 DOI: 10.1063/1.3556707  0.695
2011 Yang J, Kurashige Y, Manby FR, Chan GK. Tensor factorizations of local second-order Møller-Plesset theory. The Journal of Chemical Physics. 134: 044123. PMID 21280703 DOI: 10.1063/1.3528935  0.405
2011 Chan GK, Sharma S. The density matrix renormalization group in quantum chemistry. Annual Review of Physical Chemistry. 62: 465-81. PMID 21219144 DOI: 10.1146/Annurev-Physchem-032210-103338  0.522
2010 Parks JJ, Champagne AR, Costi TA, Shum WW, Pasupathy AN, Neuscamman E, Flores-Torres S, Cornaglia PS, Aligia AA, Balseiro CA, Chan GK, Abruña HD, Ralph DC. Mechanical control of spin states in spin-1 molecules and the underscreened Kondo effect. Science (New York, N.Y.). 328: 1370-3. PMID 20538943 DOI: 10.1126/Science.1186874  0.629
2009 Zgid D, Ghosh D, Neuscamman E, Chan GK. A study of cumulant approximations to n-electron valence multireference perturbation theory. The Journal of Chemical Physics. 130: 194107. PMID 19466821 DOI: 10.1063/1.3132922  0.721
2009 Dorando JJ, Hachmann J, Chan GK. Analytic response theory for the density matrix renormalization group. The Journal of Chemical Physics. 130: 184111. PMID 19449912 DOI: 10.1063/1.3121422  0.752
2009 Kinder JM, Dorando JJ, Wang H, Chan GK. Perfect reflection of chiral fermions in gated graphene nanoribbons. Nano Letters. 9: 1980-3. PMID 19338280 DOI: 10.1021/Nl902119M  0.727
2008 Ghosh D, Hachmann J, Yanai T, Chan GK. Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene. The Journal of Chemical Physics. 128: 144117. PMID 18412433 DOI: 10.1063/1.2883976  0.714
2007 Hachmann J, Dorando JJ, Avilés M, Chan GK. The radical character of the acenes: a density matrix renormalization group study. The Journal of Chemical Physics. 127: 134309. PMID 17919026 DOI: 10.1063/1.2768362  0.769
2007 Dorando JJ, Hachmann J, Chan GK. Targeted excited state algorithms. The Journal of Chemical Physics. 127: 084109. PMID 17764231 DOI: 10.1063/1.2768360  0.746
2006 Hachmann J, Cardoen W, Chan GK. Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group. The Journal of Chemical Physics. 125: 144101. PMID 17042573 DOI: 10.1063/1.2345196  0.685
2005 Chan GK, Van Voorhis T. Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenes. The Journal of Chemical Physics. 122: 204101. PMID 15945707 DOI: 10.1063/1.1899124  0.583
2004 Chan GK, Kállay M, Gauss J. State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve. The Journal of Chemical Physics. 121: 6110-6. PMID 15446905 DOI: 10.1063/1.1783212  0.424
Show low-probability matches.