Chan Group

• J. M. Kinder, C. C. Ralph, G. K.-L. Chan, "Analytic time evolution, random phase approximation, and Green functions for matrix product states", Adv. Chem. Phys., 53, to appear (2013)

• G. Knizia, G. K.-L. Chan, "Density matrix embedding: A strong-coupling quantum embedding theory", J. Chem. Theor. Comput., under review, preprint arXiv:1212.2679

• Y. Kurashige, G. K.-L. Chan, T. Yanai, "Entangled quantum electronic wavefunctions of the Mn₄Ca cluster in photosystem II", Nature Chem., under review.

• B. Clark, J. Kinder, E. Neuscamman, G. K.-L. Chan, M. J. Lawler, "Striped spin liquid crystal ground state instability of kagome antiferromagnets", Phys. Rev. Lett., under review, preprint arXiv:1210.1585

• M. Schuetz, J. Yang, G. K.-L. Chan, F. Manby, H.-J. Werner, "The orbital-specific virtual local triples correction: OSV-L(T)", J. Chem. Phys., under review.

• G. H. Booth, G. K.-L. Chan, "Communication: Excited States, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo", J. Chem. Phys., 137, 191102 (2012)

• G. Knizia, G. K.-L. Chan, "Density Matrix Embedding: A Simple Alternative to Dynamical Mean Field Theory", Phys. Rev. Lett., 109, 186404 (2012)

• M. A. Watson and G. K.-L. Chan, "Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment", J. Chem. Theor. Comput., 8, 4013 (2012)

• E. Neuscamman, G. K.-L. Chan, "Correlator product state study of molecular magnetism in the giant Keplerate Mo₇₂Fe₃₀", Phys. Rev. B, 86, 064402 (2012)

• J. Yang, G. K.-L. Chan, F. R. Manby, M. Schuetz, H.-J. Werner, "The orbital-specific virtual local coupled cluster singles and doubles method", J. Chem. Phys., 136, 144105 (2012)

• G. K.-L. Chan, "Low entanglement wavefunctions", WIRES - Comp. Mol. Sci., 2, 907 (2012)

• D. Zgid, E. Gull, G. K.-L. Chan, "Truncated Configuration Interaction expansions as solvers for correlated quantum impurity models and dynamical mean field theory", Phys. Rev. B, 86, 165128 (2012)

• Y. Kurashige, J. Yang, G. K.-L. Chan, F. R. Manby, "Optimization of orbital-specific virtuals in local Moller-Plesset perturbation theory", J. Chem. Phys., 136, 124106 (2012)

• T. Yanai, Y. Kurashige, E. Neuscamman, G. K.-L. Chan, "Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition", Phys. Chem. Chem. Phys., 14, 7809 (2012)

• S. Sharma and G. K.-L. Chan, "Spin-adapted density matrix renormalization group algorithms for quantum chemistry", J. Chem. Phys., 136, 144105 (2012)

• E. Neuscamman, C. J. Umrigar, G. K.-L. Chan, "Optimizing large parameter sets in variational quantum Monte Carlo", Phys. Rev. B, 85, 045103 (2012)

• G. K.-L. Chan and S. Sharma, "Solving problems with strong correlation using the density matrix renormalization group (DMRG)", in: "Solving the Schrödinger equation: has everything been tried?", pp. 43-60, ed. P. Popelier, Imperial College Press, London (2011)

• E. S. Tam, J. J. Parks, W. W. Shum, Y.-W. Zhong, M. B. Santiago-Berrios, X. Zheng, W. Yang, G. K.-L. Chan, H. D. Abruna, D. C. Ralph, "Single-Molecule Conductance of Pyridine-Terminated Dithienylethene Switch Molecules", ACS Nano, 5, 5115-5123 (2011)

• J. Hachmann, B. A. Frazier, P. T. Wolczanski, G. K.-L. Chan, "A Theoretical Study of the 3d-M(smif)2 Complexes: Structure, Magnetism, and Oxidation States", ChemPhysChem, 12, 3236 (2011)

• E. Neuscamman, H. Changlani, J. Kinder, G. K.-L. Chan, "Nonstochastic algorithms for Jastrow-Slater and correlator product state wave functions", Phys. Rev. B, 84, 205132 (2011)

• J. M. Kinder, J. Park, G. K.-L. Chan, "Uniform Peak Optical Conductivity in Single-Walled Carbon Nanotubes", Phys. Rev. B, 84, 125428 (2011)

• D. Zgid and G. K.-L. Chan, "Dynamical mean-field theory from a quantum chemical perspective", J. Chem. Phys., 134, 094115 (2011)

• G. K.-L. Chan and S. Sharma, "The density matrix renormalization group in quantum chemistry", Ann. Rev. Phys. Chem., 62, 465 (2011)

• D. Joh, J. Kinder, L. H. Herman, S.-Y. Ju, M. A. Segal, J. N. Johnson, G. K.-L. Chan, J. Park, "Single-Walled Carbon Nanotubes as Excitonic Optical Wires", Nature Nanotechnology, 6, 51 (2011)

• J. Yang, Y. Kurashige, F. Manby, G. K.-L. Chan, "Tensor factorizations of local second-order Moller-Plesset theory", J. Chem. Phys, 134, 044123 (2011)

• J. J. Parks, A. R. Champagne, T. A. Costi, W. W. Shum, A. N. Pasupathy, E. Neuscamman, S. Flores-Torres, P. S. Cornaglia, A. A. Aliglia, C. A. Balseiro, G. K.-L. Chan, H. D. Abruna, D. C. Ralph, "Mechanical Control of Spin-States in Spin-1 Molecules and the Underscreened Kondo effect", Science, 328, 5984 (2010)

• D. Y. Joh, L. H. Herman, S. Y. Ju, J. Kinder, M. A. Segal, J. N. Johnson, G. K.-L. Chan, J. Park, "On-chip Rayleigh Imaging and Spectroscopy of Carbon Nanotubes", Nano Lett., 11, 1 (2011)

• E. Neuscamman, T. Yanai, G. K.-L. Chan, "A review of canonical transformation theory", Int. Rev. Phys. Chem, 29, 231 (2010)

• T. Yanai, Y. Kurashige, E. Neuscamman, G. K.-L. Chan, "Joint density matrix renormalization group and canonical transformation theory for multireference electronic structure", J. Chem. Phys., 132, 024105 (2010)

• E. Neuscamman, T. Yanai, G. K.-L. Chan, "Strongly contracted canonical transformation theory", J. Chem. Phys., 132, 024106 (2010)

• D. Zgid and G. K-L. Chan, "The Density Matrix Renormalisation Group in Quantum Chemistry", Ann. Rep. Comp. Chem., 5, 149, (2009)

• H. Changlani, J. Kinder, C. J. Umrigar, G. K.-L. Chan, "Approximating strongly correlated wavefunctions with correlator product states", Phys. Rev. B, 80, 245116 (2010)

• E. Neuscamman, T. Yanai, G. K.-L. Chan, "Quadratic canonical transformation theory and higher order density matrices", J. Chem. Phys., 130, 124102 (2009)

• J. Kinder, J. J. Dorando, H. Wang, G. K.-L. Chan, "Perfect reflection of chiral fermions in gated graphene nanoribbons", Nano Lett., 9, 1980 (2009)

• D. Zgid, D. Ghosh, E. Neuscamman, G. K.-L. Chan, "A study of cumulant approximations to n-electron valence multireference perturbation theory", J. Chem. Phys., 130, 194107 (2009)

• J. J. Dorando, J. Hachmann, G. K.-L. Chan, "Analytic response theory for the density matrix renormalisation group", J. Chem. Phys., 130, 184111 (2009)

• T. Yanai, Y. Kurashige, D. Ghosh, G. K.-L. Chan, "Accelerating convergence in iterative solutions of large active-space self-consistent field calculations", Int. J. Quantum Chem., 109, 2178 (2009) (special issue in honor of K. Hirao)

• G. K.-L. Chan and T. Yanai, "Canonical Transformation Theory for Dynamic Correlation in Multireference problems", Adv. Chem. Phys., 134, 343 (2007)

• G. K.-L. Chan, J. J. Dorando, D. Ghosh, J. Hachmann, E. Neuscamman, H. Wang, T. Yanai, "An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry", Prog. Theor. Chem. and Phys., 18, 49 (2008)

• G. K.-L. Chan, "Density Matrix Renormalization Group Lagrangians", Phys. Chem. Chem. Phys. (invited article, special issue), 10, 3454 (2008)

• D. Ghosh, J. Hachmann, T. Yanai, G. K.-L. Chan, "Orbital Optimization in the Density Matrix Renormalization Group, with applications to polyenes and beta-carotene", J. Chem. Phys., 128, 144117 (2008)

• H. Wang and G. K.-L. Chan, "Self-interaction and Molecular Coulomb Blockade Transport in ab-initio Hartree-Fock Theory", Phys. Rev. B, 76, 193310 (2007)

• J. Hachmann, J. Dorando, M. Aviles, G. K.-L. Chan, "The radical character of the acenes: A Density Matrix Renormalization Group Study", J. Chem. Phys., 127, 134309 (2007)

• T. Yanai and G. K.-L. Chan, "Canonical Transformation Theory from Extended Normal Ordering", J. Chem. Phys., 127, 104107 (2007)

• J. Dorando, J. Hachmann, G. K.-L. Chan, "Targeting excited states algorithms", J. Chem. Phys., 127, 084109 (2007)

• J. Hachmann, W. Cardoen, G. K.-L. Chan, "Multireference Correlation in Long Molecules with the Quadratic Scaling Density Matrix Renormalization Group", J. Chem. Phys., 125, 144101 (2006)

• T. Yanai and G. K.-L. Chan, "Canonical Transformation Theory for Multireference problems", J. Chem. Phys., 124, 194106 (2006)

• O. Hino, T. K. Hino, G. K.-L. Chan, R. J. Bartlett, "Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone", J. Chem. Phys., 124, 114311 (2006)

• G. K.-L. Chan and T. Van Voorhis, "Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenes", J. Chem. Phys., 122, 204101 (2005)

• G. K.-L. Chan and R. Finken, "Time-dependent density functional theory of classical fluids", Phys. Rev. Lett., 94 , 183001 (2005)

• P. T. A. Galek, N. C. Handy, A. J. Cohen, G. K.-L. Chan, "Hartree-Fock orbitals which obey the nuclear cusp condition", Chem. Phys. Lett., 404, 156 (2005)

• G. K.-L. Chan, M. Kallay, J. Gauss, "State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve", J. Chem. Phys., 121, 6110 (2004)

• J. Hachmann, P. T. A. Galek, T. Yanai, G. K.-L. Chan, N. C. Handy, "The nodes of Hartree-Fock wavefunctions and their orbitals", Chem. Phys. Lett., 392, 55 (2004)

• G. K.-L. Chan, "An Algorithm for large scale density matrix renormalization group calculations", J. Chem. Phys., 120, 3172 (2004)

• G. K.-L. Chan and M. Head-Gordon, "Exact solution (within a triplezeta, double polarization basis set) of the electronic Schrödinger equation for water", J. Chem. Phys., 118, 8551 (2003)

• G. K.-L. Chan, P. W. Ayers, E. C. Croot III, "On the distribution of eigenvalues of grand canonical density matrices", J. Stat. Phys., 109, 289 (2002)

• G. K.-L. Chan and M. Head-Gordon, "Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group", J. Chem. Phys., 116, 4462 (2002)

• G. K.-L. Chan, A. J. Cohen, N. C. Handy, "Thomas-Fermi-Dirac-von Weizsäcker models in nite systems", J. Chem. Phys., 114, 631 (2001)

• G. K.-L. Chan and N. C. Handy, "An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals", J. Chem. Phys., 112, 5639 (2000)

• G. K.-L. Chan and N. C. Handy, "Kinetic energy systems, density scaling, and homogeneity relations in density functional theory", Phys. Rev. A, 59, 2670 (1999)

• G. K.-L. Chan and N. C. Handy, "Optimized Lieb-Oxford bound for the exchange-correlation energy", Phys. Rev. A, 59, 3075 (1999)

• G. K.-L. Chan, "A fresh look at ensembles: Derivative discontinuities in density functional theory", J. Chem. Phys., 110, 4710 (1999)

• G. K.-L. Chan and N. C. Handy, "A new chemical concept: Shape chemical potentials", J. Chem. Phys., 109, 6287 (1998)

• G. K.-L. Chan, "General hybrid density functional theory", Int. J. Quantum Chem., 69, 497 (1998)

• G. K.-L. Chan, D. J. Tozer, N. C. Handy, "Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory", J. Chem. Phys., 107, 1536 (1997)

• G. K.-L. Chan and N. C. Handy, "C8H8: A density functional theory study of molecular geometry introducing the localized bond density", J. Chem. Soc. Faraday Trans., 92, 3015 (1996)