Publications

2016 

Booth, George H. and Tsatsoulis, Theodoros and Chan, Garnet Kin-Lic et al. (2016) From plane waves to local Gaussians for the simulation of correlated periodic systems. Journal of Chemical Physics, 145 (8). Art. No. 084111. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161221-104314806

Sandhoefer, Barbara and Chan, Garnet Kin-Lic (2016) Density matrix embedding theory for interacting electron-phonon systems. Physical Review B, 94 (8). Art. No. 085115. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20161221-105645933

Chan, Garnet Kin-Lic and Keselman, Anna and Nakatani, Naoki et al. (2016) Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms. Journal of Chemical Physics, 145 (1). Art. No. 014102. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170203-130747874

Sayfutyarova, Elvira R. and Chan, Garnet Kin-Lic (2016) A state interaction spin-orbit coupling density matrix renormalization group method. Journal of Chemical Physics, 144 (23). Art. No. 234301. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170127-170857570

McClain, James and Lischner, Johannes and Watson, Thomas et al. (2016) Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the GW and related approximations. Physical Review B, 93 (23). Art. No. 235139. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20161221-122343906

Wouters, Sebastian and Jiménez-Hoyos, Carlos A. and Sun, Qiming et al. (2016) A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry. Journal of Chemical Theory and Computation, 12 (6). pp. 2706-2719. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20161221-102530990

Roemelt, Michael and Guo, Sheng and Chan, Garnet K.-L. (2016) A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions. Journal of Chemical Physics, 144 (20). Art. No. 204113. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170203-095538797

Guo, Sheng and Watson, Mark A. and Hu, Weifeng et al. (2016) 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-Phenylenevinylene). Journal of Chemical Theory and Computation, 12 (4). pp. 1583-1591. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20161221-114356857

Li, Zhendong and Chan, Garnet Kin-Lic (2016) Hilbert space renormalization for the many-electron problem. Journal of Chemical Physics, 144 (8). Art. No. 084103. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161221-120358408

Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic (2016) A time-dependent formulation of multi-reference perturbation theory. Journal of Chemical Physics, 144 (6). Art. No. 064102. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161221-111400627

Watson, Thomas J. and Chan, Garnet Kin-Lic (2016) Correct Quantum Chemistry in a Minimal Basis from Effective Hamiltonians. Journal of Chemical Theory and Computation, 12 (2). pp. 512-522. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20161221-125441780

Zheng, Bo-Xiao and Chan, Garnet Kin-Lic (2016) Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory. Physical Review B, 93 (3). Art. No. 035126. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20161221-123850324

2015

LeBlanc, J. P. F. and Antipov, Andrey E. and Becca, Federico et al. (2015) Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms. Physical Review X, 5 (4). Art. No. 041041. ISSN 2160-3308. https://resolver.caltech.edu/CaltechAUTHORS:20161222-074102137

Hu, Weifeng and Chan, Garnet Kin-Lic (2015) Excited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes. Journal of Chemical Theory and Computation, 11 (7). pp. 3000-3009. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20170106-084741418

Booth, George H. and Chan, Garnet Kin-Lic (2015) Spectral functions of strongly correlated extended systems via an exact quantum embedding. Physical Review B, 91 (15). Art. No. 155107. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20161222-074103171

Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic (2015) A transformed framework for dynamic correlation in multireference problems. Journal of Chemical Physics, 142 (12). Art. No. 124107. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161222-074102576

Olivares-Amaya, Roberto and Hu, Weifeng and Nakatani, Naoki et al. (2015) The ab-initio density matrix renormalization group in practice. Journal of Chemical Physics, 142 (3). Art. No. 034102. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170106-091348676

Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny et al. (2015) Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Molecular Physics, 113 (2). pp. 184-215. ISSN 0026-8976. https://resolver.caltech.edu/CaltechAUTHORS:20170106-112949955

van Aggelen, H. and Chan, G. K.-L. (2015) Single-particle energies and density of states in density functional theory. Molecular Physics, 113 (13-14). pp. 2018-2025. ISSN 0026-8976. https://resolver.caltech.edu/CaltechAUTHORS:20161222-074102874

2014

Sharma, Sandeep and Sivalingam, Kantharuban and Neese, Frank et al. (2014) Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics. Nature Chemistry, 6 (10). pp. 927-933. ISSN 1755-4330. https://resolver.caltech.edu/CaltechAUTHORS:20170106-125839610

Sharma, Sandeep and Chan, Garnet Kin-Lic (2014) Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states. Journal of Chemical Physics, 141 (11). Art. No. 111101. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170106-123434796

Sun, Qiming and Chan, Garnet Kin-Lic (2014) Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries. Journal of Chemical Theory and Computation, 10 (9). pp. 3784-3790. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20170106-131952689

Yang, Jun and Hu, Weifeng and Usvyat, Denis et al. (2014) Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy. Science, 345 (6197). pp. 640-643. ISSN 0036-8075. https://resolver.caltech.edu/CaltechAUTHORS:20170106-143646830

Wouters, Sebastian and Verstichel, Brecht and Van Neck, Dimitri et al. (2014) Projector quantum Monte Carlo with matrix product states. Physical Review B, 90 (4). Art. No. 045104. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20170113-113317150

Chen, Qiaoni and Booth, George H. and Sharma, Sandeep et al. (2014) Intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model. Physical Review B, 89 (16). Art. No. 165134. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20170113-123256350

Kinder, Jesse M. and Ralph, Claire C. and Chan, Garnet Kin-Lic (2014) Analytic Time Evolution, Random Phase Approximation, and Green Functions for Matrix Product States. In: Quantum Information and Computation for Chemistry. Advances in Chemical Physics. Vol.154. No.154. John Wiley & Sons, Inc. , Hoboken, NJ, pp. 179-192. ISBN 9781118495667. https://resolver.caltech.edu/CaltechAUTHORS:20170106-121654839

Sharma, Sandeep and Yanai, Takeshi and Booth, George H. et al. (2014) Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer. Journal of Chemical Physics, 140 (10). Art. No. 104112. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170113-131620432

Nakatani, Naoki and Wouters, Sebastian and Van Neck, Dimitri et al. (2014) Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states. Journal of Chemical Physics, 140 (2). Art. No. 024108. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170113-133108276

2013

Clark, Bryan K. and Kinder, Jesse M. and Neuscamman, Eric et al. (2013) Striped Spin Liquid Crystal Ground State Instability of Kagome Antiferromagnets. Physical Review Letters, 111 (18). Art. No. 187205. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:20170126-114330977

Wouters, Sebastian and Nakatani, Naoki and Van Neck, Dimitri et al. (2013) Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods. Physical Review B, 88 (7). Art. No. 075122. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20170126-092112731

Kurashige, Yuki and Chan, Garnet Kin-Lic and Yanai, Takeshi (2013) Entangled quantum electronic wavefunctions of the Mn_4CaO_5 cluster in photosystem II. Nature Chemistry, 5 (8). pp. 660-666. ISSN 1755-4330. https://resolver.caltech.edu/CaltechAUTHORS:20170126-090717197

Nakatani, Naoki and Chan, Garnet Kin-Lic (2013) Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm. Journal of Chemical Physics, 138 (13). Art. No. 134113. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170126-084951680

Knizia, Gerald and Chan, Garnet Kin-Lic (2013) Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory. Journal of Chemical Theory and Computation, 9 (3). pp. 1428-1432. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20170125-131915766

Schütz, Martin and Yang, Jun and Chan, Garnet Kin-Lic et al. (2013) The orbital-specific virtual local triples correction: OSV-L(T). Journal of Chemical Physics, 138 (5). Art. No. 054109. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170125-130249271

2012

Booth, George H. and Chan, Garnet Kin-Lic (2012) Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo. Journal of Chemical Physics, 137 (19). Art. No. 191102. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170125-103855780

Watson, Mark A. and Chan, Garnet Kin-Lic (2012) Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment. Journal of Chemical Theory and Computation, 8 (11). pp. 4013-4018. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20170125-092628371

Knizia, Gerald and Chan, Garnet Kin-Lic (2012) Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory. Physical Review Letters, 109 (18). Art. No. 186404. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:20170125-102508309

Chan, Garnet Kin-Lic (2012) Low entanglement wavefunctions. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2 (6). pp. 907-920. ISSN 1759-0876. https://resolver.caltech.edu/CaltechAUTHORS:20170125-101721268

Zgid, Dominika and Gull, Emanuel and Chan, Garnet Kin-Lic (2012) Truncated configuration interaction expansions as solvers for correlated quantum impurity models and dynamical mean-field theory. Physical Review B, 86 (16). Art. No. 165128. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20170125-095443515

Neuscamman, Eric and Chan, Garnet Kin-Lic (2012) Correlator product state study of molecular magnetism in the giant Keplerate Mo₇₂Fe₃₀. Physical Review B, 86 (6). Art. No. 064402. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20170125-085528019

Yanai, Takeshi and Kurashige, Yuki and Neuscamman, Eric et al. (2012) Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition. Physical Chemistry Chemical Physics, 14 (21). pp. 7809-7820. ISSN 1463-9076. https://resolver.caltech.edu/CaltechAUTHORS:20170120-154017798

Yang, Jun and Chan, Garnet Kin-Lic and Manby, Frederick R. et al. (2012) The orbital-specific-virtual local coupled cluster singles and doubles method. Journal of Chemical Physics, 136 (14). Art. No. 144105. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170125-082210424

Kurashige, Yuki and Yang, Jun and Chan, Garnet K.-L. et al. (2012) Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory. Journal of Chemical Physics, 136 (12). Art. No. 124106. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170120-163017678

Sharma, Sandeep and Chan, Garnet Kin-Lic (2012) Spin-adapted density matrix renormalization group algorithms for quantum chemistry. Journal of Chemical Physics, 136 (12). Art. No. 124121. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170125-080044523

Neuscamman, Eric and Umrigar, C. J. and Chan, Garnet Kin-Lic (2012) Optimizing large parameter sets in variational quantum Monte Carlo. Physical Review B, 85 (4). Art. No. 045103. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20170120-161948930

2011

Hachmann, Johannes and Frazier, Brenda A. and Wolczanski, Peter T. et al. (2011) A Theoretical Study of the 3d-M(smif)_2 Complexes: Structure, Magnetism, and Oxidation States. ChemPhysChem, 12 (17). pp. 3236-3244. ISSN 1439-4235. https://resolver.caltech.edu/CaltechAUTHORS:20170120-150632032

Neuscamman, Eric and Changlani, Hitesh and Kinder, Jesse et al. (2011) Nonstochastic algorithms for Jastrow-Slater and correlator product state wave functions. Physical Review B, 84 (20). Art No. 205132. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20170120-144101163

Kinder, Jesse M. and Chan, Garnet Kin-Lic and Park, Jiwoong (2011) Uniform peak optical conductivity in single-walled carbon nanotubes. Physical Review B, 84 (12). Art. No. 125428. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20170120-141757838

Tam, Eugenia S. and Parks, Joshua J. and Shum, William W. et al. (2011) Single-Molecule Conductance of Pyridine-Terminated Dithienylethene Switch Molecules. ACS Nano, 5 (6). pp. 5115-5123. ISSN 1936-0851. https://resolver.caltech.edu/CaltechAUTHORS:20170120-132316995

Chan, Garnet Kin-Lic and Sharma, Sandeep (2011) The Density Matrix Renormalization Group in Quantum Chemistry. Annual Review of Physical Chemistry, 62 . pp. 465-481. ISSN 0066-426X. https://resolver.caltech.edu/CaltechAUTHORS:20170113-163528165

Zgid, Dominika and Chan, Garnet Kin-Lic (2011) Dynamical mean-field theory from a quantum chemical perspective. Journal of Chemical Physics, 134 (9). Art. No. 094115. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170120-121021332

Yang, Jun and Kurashige, Yuki and Manby, Frederick R. et al. (2011) Tensor factorizations of local second-order Møller–Plesset theory. Journal of Chemical Physics, 134 (4). Art. No. 044123. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170120-115017117

Joh, Daniel Y. and Herman, Lihong H. and Ju, Sang-Yong et al. (2011) On-Chip Rayleigh Imaging and Spectroscopy of Carbon Nanotubes. Nano Letters, 11 (1). pp. 1-7. ISSN 1530-6984. https://resolver.caltech.edu/CaltechAUTHORS:20170120-100413294

Joh, Daniel Y. and Kinder, Jesse and Herman, Lihong H. et al. (2011) Single-walled carbon nanotubes as excitonic optical wires. Nature Nanotechnology, 6 (1). pp. 51-56. ISSN 1748-3387. https://resolver.caltech.edu/CaltechAUTHORS:20170120-112309037

Chan, Garnet Kin-Lic and Sharma, Sandeep (2011) Solving Problems with Strong Correlation Using the Density Matrix Renormalization Group (DMRG). In: Solving the Schrödinger Equation. Imperial College Press , London, pp. 43-60. ISBN 9781848167247. https://resolver.caltech.edu/CaltechAUTHORS:20170203-134344891

2010

Parks, J. J. and Champagne, A. R. and Costi, T. A. et al. (2010) Mechanical Control of Spin States in Spin-1 Molecules and the Underscreened Kondo Effect. Science, 328 (5984). pp. 1370-1373. ISSN 0036-8075. https://resolver.caltech.edu/CaltechAUTHORS:20170120-092308917

Lischner, Johannes and Zgid, Dominika and Chan, Garnet Kin-Lic et al. (2010) Embedding theory for excited states with inclusion of self-consistent environment screening. . (Submitted)https://resolver.caltech.edu/CaltechAUTHORS:20170203-123410586

Yanai, Takeshi and Kurashige, Yuki and Neuscamman, Eric et al. (2010) Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory. Journal of Chemical Physics, 132 (2). Art. No. 024105. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170113-165047744

Neuscamman, Eric and Yanai, Takeshi and Chan, Garnet Kin-Lic (2010) Strongly contracted canonical transformation theory. Journal of Chemical Physics, 132 (2). Art. No. 024106. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170113-170112759

Neuscamman, Eric and Yanai, Takeshi and Chan, Garnet Kin-Lic (2010) A review of canonical transformation theory. International Reviews in Physical Chemistry, 29 (2). pp. 231-271. ISSN 0144-235X. https://resolver.caltech.edu/CaltechAUTHORS:20170113-174042015

2009

Changlani, Hitesh J. and Kinder, Jesse M. and Umrigar, C. J. et al. (2009) Approximating strongly correlated wave functions with correlator product states. Physical Review B, 80 (24). Art. No. 245116. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20170113-161455636

Yanai, Takeshi and Kurashige, Yuki and Ghosh, Debashree et al. (2009) Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations. International Journal of Quantum Chemistry, 109 (10). pp. 2178-2190. ISSN 0020-7608. https://resolver.caltech.edu/CaltechAUTHORS:20170113-140628612

Zgid, Dominika and Ghosh, Debashree and Neuscamman, Eric et al. (2009) A study of cumulant approximations to n-electron valence multireference perturbation theory. Journal of Chemical Physics, 130 (19). Art. No. 194107. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170113-160210302

Dorando, Jonathan J. and Hachmann, Johannes and Chan, Garnet Kin-Lic (2009) Analytic response theory for the density matrix renormalization group. Journal of Chemical Physics, 130 (18). Art. No. 184111. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170113-154116914

Kinder, Jesse M. and Dorando, Jonathan J. and Wang, Haitao et al. (2009) Perfect Reflection of Chiral Fermions in Gated Graphene Nanoribbons. Nano Letters, 9 (5). pp. 1980-1983. ISSN 1530-6984. https://resolver.caltech.edu/CaltechAUTHORS:20170113-150413994

Neuscamman, Eric and Yanai, Takeshi and Chan, Garnet Kin-Lic (2009) Quadratic canonical transformation theory and higher order density matrices. Journal of Chemical Physics, 130 (12). Art. No. 124102. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170113-144535982

Chan, Garnet Kin-Lic and Zgid, Dominika (2009) The Density Matrix Renormalization Group in Quantum Chemistry. In: Annual Reports in Computational Chemistry. Annual Reports in Computational Chemistry. Vol.5. Elsevier , Amsterdam, pp. 149-162. ISBN 9780444533593. https://resolver.caltech.edu/CaltechAUTHORS:20170120-125547973

2008

Chan, Garnet Kin-Lic (2008) Density matrix renormalisation group Lagrangians. Physical Chemistry Chemical Physics, 10 (23). pp. 3454-3459. ISSN 1463-9076. https://resolver.caltech.edu/CaltechAUTHORS:20170106-180109128

Ghosh, Debashree and Hachmann, Johannes and Yanai, Takeshi et al. (2008) Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene. Journal of Chemical Physics, 128 (14). Art. No. 144117. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170106-170844658

Chan, Garnet Kin-Lic (2008) Density Matrix Renormalization Group Lagrangians. . (Unpublished)https://resolver.caltech.edu/CaltechAUTHORS:20201028-143529331

Chan, Garnet Kin-Lic and Dorando, Jonathan J. and Ghosh, Debashree et al. (2008) An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry. In: Frontiers in Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics. No.18. Springer Netherlands , pp. 49-65. ISBN 9781402087066. https://resolver.caltech.edu/CaltechAUTHORS:20170203-115446710

2007

Wang, Haitao and Chan, Garnet Kin-Lic (2007) Self-interaction and molecular Coulomb blockade transport in ab initio Hartree-Fock theory. Physical Review B, 76 (19). Art. No. 193310. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745676

Hachmann, Johannes and Dorando, Jonathan J. and Avilés, Michael et al. (2007) The radical character of the acenes: A density matrix renormalization group study. Journal of Chemical Physics, 127 (13). Art. No. 134309. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745931

Yanai, Takeshi and Chan, Garnet Kin-Lic (2007) Canonical transformation theory from extended normal ordering. Journal of Chemical Physics, 127 (10). Art. No. 104107. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170106-145921842

Dorando, Jonathan J. and Hachmann, Johannes and Chan, Garnet Kin-Lic (2007) Targeted excited state algorithms. Journal of Chemical Physics, 127 (8). Art. No. 084109. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170106-155502992

Chan, Garnet Kin-Lic and Yanai, Takeshi (2007) Canonical Transformation Theory for Dynamic Correlations in Multireference Problems. In: Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules. Advances in Chemical Physics. Vol.134. John Wiley & Sons, Inc. , Hoboken, NJ, USA, pp. 343-384. ISBN 9780471790563. https://resolver.caltech.edu/CaltechAUTHORS:20170106-165433456

2006

Hachmann, Johannes and Cardoen, Wim and Chan, Garnet Kin-Lic (2006) Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group. Journal of Chemical Physics, 125 (14). Art. No. 144101. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161220-115105133

Yanai, Takeshi and Chan, Garnet Kin-Lic (2006) Canonical transformation theory for multireference problems. Journal of Chemical Physics, 124 (19). Art. No. 194106. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745056

Hino, Osamu and Kinoshita, Tomoko and Chan, Garnet Kin-Lic et al. (2006) Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone. Journal of Chemical Physics, 124 (11). Art. No. 114311. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745403

2005

Chan, Garnet Kin-Lic and Finken, Reimar (2005) Time-Dependent Density Functional Theory of Classical Fluids. Physical Review Letters, 94 (18). Art. No. 183001. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:20161220-115104640

Chan, Garnet Kin-Lic and Van Voorhis, Troy (2005) Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenes. Journal of Chemical Physics, 122 (20). p. 204101. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161220-115104349

Galek, Peter T. A. and Handy, Nicholas C. and Cohen, Aron J. et al. (2005) Hartree–Fock orbitals which obey the nuclear cusp condition. Chemical Physics Letters, 404 (1-3). pp. 156-163. ISSN 0009-2614. https://resolver.caltech.edu/CaltechAUTHORS:20161220-115104900

2004

Chan, Garnet Kin-Lic and Kállay, Mihály and Gauss, Jürgen (2004) State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve. Journal of Chemical Physics, 121 (13). pp. 6110-6116. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161220-101809677

Hachmann, Johannes and Galek, Peter T. A. and Yanai, Takeshi et al. (2004) The nodes of Hartree–Fock wavefunctions and their orbitals. Chemical Physics Letters, 392 (1-3). pp. 55-61. ISSN 0009-2614. https://resolver.caltech.edu/CaltechAUTHORS:20161220-101809954

Chan, Garnet Kin-Lic (2004) An algorithm for large scale density matrix renormalization group calculations. Journal of Chemical Physics, 120 (7). pp. 3172-3178. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161220-101810190

2003

Chan, Garnet Kin-Lic and Head-Gordon, Martin (2003) Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrödinger equation for water. Journal of Chemical Physics, 118 (19). pp. 8551-8554. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161220-101809383

2002

Chan, Garnet Kin-Lic and Ayers, Paul W. and Croot, Ernest S., III (2002) On the Distribution of Eigenvalues of Grand Canonical Density Matrices. Journal of Statistical Physics, 109 (1/2). pp. 289-299. ISSN 0022-4715. https://resolver.caltech.edu/CaltechAUTHORS:20161220-095020187

Chan, Garnet Kin-Lic and Head-Gordon, Martin (2002) Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group. Journal of Chemical Physics, 116 (11). pp. 4462-4476. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161220-095020446

2001

Chan, Garnet Kin-Lic and Cohen, Aron J. and Handy, Nicholas C. (2001) Thomas–Fermi–Dirac–von Weizsäcker models in finite systems. Journal of Chemical Physics, 114 (2). pp. 631-638. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161220-095019830

2000

Chan, Garnet Kin-Lic and Handy, Nicholas C. (2000) An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals. Journal of Chemical Physics, 112 (13). pp. 5639-5653. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20160729-151752866

1999

Chan, Garnet Kin-Lic and Handy, Nicholas C. (1999) Kinetic-energy systems, density scaling, and homogeneity relations in density-functional theory. Physical Review A, 59 (4). pp. 2670-2679. ISSN 1050-2947. https://resolver.caltech.edu/CaltechAUTHORS:20160715-144501877

Chan, Garnet Kin-Lic and Handy, Nicholas C. (1999) Optimized Lieb-Oxford bound for the exchange-correlation energy. Physical Review A, 59 (4). pp. 3075-3077. ISSN 1050-2947. https://resolver.caltech.edu/CaltechAUTHORS:20160715-141302677

Chan, Garnet Kin-Lic (1999) A fresh look at ensembles: Derivative discontinuities in density functional theory. Journal of Chemical Physics, 110 (10). pp. 4710-4723. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20160715-151036445

1998

Chan, Garnet Kin-Lic and Handy, Nicholas C. (1998) A new chemical concept: Shape chemical potentials. Journal of Chemical Physics, 109 (15). pp. 6287-6295. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20160708-143819437

1997

Chan, Garnet K-L. and Tozer, David J. and Handy, Nicholas C. (1997) Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory. Journal of Chemical Physics, 107 (5). pp. 1536-1543. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20160708-132354083

1996

Chan, Garnet K-L. and Handy, Nicholas C. (1996) C_8H_8: a density functional theory study of molecular geometries introducing the localised bond density. Journal of the Chemical Society, Faraday Transactions, 92 (17). pp. 3015-3021. ISSN 0956-5000. https://resolver.caltech.edu/CaltechAUTHORS:20160708-125611760