☰

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

62 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
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  0.637
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  0.618
2023 Mishmash RV, Gujarati TP, Motta M, Zhai H, Chan GK, Mezzacapo A. Hierarchical Clifford Transformations to Reduce Entanglement in Quantum Chemistry Wave Functions. Journal of Chemical Theory and Computation. PMID 37227024 DOI: 10.1021/acs.jctc.3c00228  0.335
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  0.535
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  0.337
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  0.494
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  0.707
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  0.732
2020 Larsson HR, Jimenez-Hoyos CA, Chan GK. Minimal matrix product states and generalizations of mean-field and geminal wavefunctions. Journal of Chemical Theory and Computation. PMID 32573249 DOI: 10.1021/acs.jctc.0c00463  0.302
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  0.393
2019 Zhu T, Cui ZH, Chan GK. Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory. Journal of Chemical Theory and Computation. PMID 31815457 DOI: 10.1021/acs.jctc.9b00934  0.31
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  0.548
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  0.646
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  0.571
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  0.585
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  0.564
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  0.491
2018 Kretchmer JS, Chan GK. A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics. The Journal of Chemical Physics. 148: 054108. PMID 29421885 DOI: 10.1063/1.5012766  0.327
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  0.605
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  0.775
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  0.736
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  0.562
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  0.635
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  0.718
2016 Sun Q, Chan GK. Quantum Embedding Theories. Accounts of Chemical Research. 49: 2705-2712. PMID 27993005 DOI: 10.1021/acs.accounts.6b00356  0.326
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  0.543
2016 Sayfutyarova ER, Chan GK. A state interaction spin-orbit coupling density matrix renormalization group method. The Journal of Chemical Physics. 144: 234301. PMID 27334156 DOI: 10.1063/1.4953445  0.302
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  0.366
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  0.589
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  0.408
2015 Hu W, Chan GK. Excited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes. Journal of Chemical Theory and Computation. 11: 3000-9. PMID 26575737 DOI: 10.1021/acs.jctc.5b00174  0.314
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  0.597
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  0.544
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  0.526
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  0.362
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  0.719
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  0.351
2013 Nakatani N, Chan GK. Efficient tree tensor network states (TTNS) for quantum chemistry: generalizations of the density matrix renormalization group algorithm. The Journal of Chemical Physics. 138: 134113. PMID 23574214 DOI: 10.1063/1.4798639  0.315
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  0.504
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  0.739
2012 Booth GH, Chan GK. Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo. The Journal of Chemical Physics. 137: 191102. PMID 23181287 DOI: 10.1063/1.4766327  0.328
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  0.491
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  0.525
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  0.654
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  0.626
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  0.712
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  0.422
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  0.55
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  0.633
2010 Yanai T, Kurashige Y, Neuscamman E, Chan GK. Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory. The Journal of Chemical Physics. 132: 024105. PMID 20095661 DOI: 10.1063/1.3275806  0.315
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  0.738
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  0.748
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  0.721
2009 Neuscamman E, Yanai T, Chan GK. Quadratic canonical transformation theory and higher order density matrices. The Journal of Chemical Physics. 130: 124102. PMID 19334803 DOI: 10.1063/1.3086932  0.317
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  0.722
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  0.766
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  0.742
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
2006 Yanai T, Chan GK. Canonical transformation theory for multireference problems. The Journal of Chemical Physics. 124: 194106. PMID 16729802 DOI: 10.1063/1.2196410  0.308
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  0.607
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  0.455
Show low-probability matches.