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- 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; Vol. 12; No. 2; 512-522; 10.1021/acs.jctc.5b00138
- 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; Vol. 93; No. 3; Art. No. 035126; 10.1103/PhysRevB.93.035126
- LeBlanc, J. P. F. and Antipov, Andrey E., et el. (2015) Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms; Physical Review X; Vol. 5; No. 4; Art. No. 041041; 10.1103/PhysRevX.5.041041
- 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; Vol. 11; No. 7; 3000-3009; 10.1021/acs.jctc.5b00174
- Booth, George H. and Chan, Garnet Kin-Lic (2015) Spectral functions of strongly correlated extended systems via an exact quantum embedding; Physical Review B; Vol. 91; No. 15; Art. No. 155107; 10.1103/PhysRevB.91.155107
- Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic (2015) A transformed framework for dynamic correlation in multireference problems; Journal of Chemical Physics; Vol. 142; No. 12; Art. No. 124107; 10.1063/1.4916315
- Olivares-Amaya, Roberto and Hu, Weifeng, et el. (2015) The ab-initio density matrix renormalization group in practice; Journal of Chemical Physics; Vol. 142; No. 3; Art. No. 034102; 10.1063/1.4905329
- Shao, Yihan and Gan, Zhengting, et el. (2015) Advances in molecular quantum chemistry contained in the Q-Chem 4 program package; Molecular Physics; Vol. 113; No. 2; 184-215; 10.1080/00268976.2014.952696
- van Aggelen, H. and Chan, G. K.-L. (2015) Single-particle energies and density of states in density functional theory; Molecular Physics; Vol. 113; No. 13-14; 2018-2025; 10.1080/00268976.2015.1036147
- Sharma, Sandeep and Sivalingam, Kantharuban, et el. (2014) Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics; Nature Chemistry; Vol. 6; No. 10; 927-933; 10.1038/nchem.2041
- 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; Vol. 141; No. 11; Art. No. 111101; 10.1063/1.4895977
- Sun, Qiming and Chan, Garnet Kin-Lic (2014) Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries; Journal of Chemical Theory and Computation; Vol. 10; No. 9; 3784-3790; 10.1021/ct500512f
- Yang, Jun and Hu, Weifeng, et el. (2014) Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy; Science; Vol. 345; No. 6197; 640-643; 10.1126/science.1254419
- Wouters, Sebastian and Verstichel, Brecht, et el. (2014) Projector quantum Monte Carlo with matrix product states; Physical Review B; Vol. 90; No. 4; Art. No. 045104; 10.1103/PhysRevB.90.045104
- Chen, Qiaoni and Booth, George H., et el. (2014) Intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model; Physical Review B; Vol. 89; No. 16; Art. No. 165134; 10.1103/PhysRevB.89.165134
- Sharma, Sandeep and Yanai, Takeshi, et el. (2014) Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer; Journal of Chemical Physics; Vol. 140; No. 10; Art. No. 104112; 10.1063/1.4867383
- Nakatani, Naoki and Wouters, Sebastian, et el. (2014) Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states; Journal of Chemical Physics; Vol. 140; No. 2; Art. No. 024108; 10.1063/1.4860375
- Clark, Bryan K. and Kinder, Jesse M., et el. (2013) Striped Spin Liquid Crystal Ground State Instability of Kagome Antiferromagnets; Physical Review Letters; Vol. 111; No. 18; Art. No. 187205; 10.1103/PhysRevLett.111.187205
- Wouters, Sebastian and Nakatani, Naoki, et el. (2013) Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods; Physical Review B; Vol. 88; No. 7; Art. No. 075122; 10.1103/PhysRevB.88.075122
- Kurashige, Yuki and Chan, Garnet Kin-Lic, et el. (2013) Entangled quantum electronic wavefunctions of the Mn_4CaO_5 cluster in photosystem II; Nature Chemistry; Vol. 5; No. 8; 660-666; 10.1038/nchem.1677
- 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; Vol. 138; No. 13; Art. No. 134113; 10.1063/1.4798639
- Knizia, Gerald and Chan, Garnet Kin-Lic (2013) Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory; Journal of Chemical Theory and Computation; Vol. 9; No. 3; 1428-1432; 10.1021/ct301044e
- Schütz, Martin and Yang, Jun, et el. (2013) The orbital-specific virtual local triples correction: OSV-L(T); Journal of Chemical Physics; Vol. 138; No. 5; Art. No. 054109; 10.1063/1.4789415
- 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; Vol. 137; No. 19; Art. No. 191102; 10.1063/1.4766327
- 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; Vol. 8; No. 11; 4013-4018; 10.1021/ct300591z
- Knizia, Gerald and Chan, Garnet Kin-Lic (2012) Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory; Physical Review Letters; Vol. 109; No. 18; Art. No. 186404; 10.1103/PhysRevLett.109.186404
- Chan, Garnet Kin-Lic (2012) Low entanglement wavefunctions; Wiley Interdisciplinary Reviews: Computational Molecular Science; Vol. 2; No. 6; 907-920; 10.1002/wcms.1095
- Zgid, Dominika and Gull, Emanuel, et el. (2012) Truncated configuration interaction expansions as solvers for correlated quantum impurity models and dynamical mean-field theory; Physical Review B; Vol. 86; No. 16; Art. No. 165128; 10.1103/PhysRevB.86.165128
- Neuscamman, Eric and Chan, Garnet Kin-Lic (2012) Correlator product state study of molecular magnetism in the giant Keplerate Mo₇₂Fe₃₀; Physical Review B; Vol. 86; No. 6; Art. No. 064402; 10.1103/PhysRevB.86.064402
- Yanai, Takeshi and Kurashige, Yuki, et el. (2012) Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition; Physical Chemistry Chemical Physics; Vol. 14; No. 21; 7809-7820; 10.1039/C2CP23767A
- Yang, Jun and Chan, Garnet Kin-Lic, et el. (2012) The orbital-specific-virtual local coupled cluster singles and doubles method; Journal of Chemical Physics; Vol. 136; No. 14; Art. No. 144105; 10.1063/1.3696963
- Sharma, Sandeep and Chan, Garnet Kin-Lic (2012) Spin-adapted density matrix renormalization group algorithms for quantum chemistry; Journal of Chemical Physics; Vol. 136; No. 12; Art. No. 124121; 10.1063/1.3695642
- Kurashige, Yuki and Yang, Jun, et el. (2012) Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory; Journal of Chemical Physics; Vol. 136; No. 12; Art. No. 124106; 10.1063/1.3696962
- Neuscamman, Eric and Umrigar, C. J., et el. (2012) Optimizing large parameter sets in variational quantum Monte Carlo; Physical Review B; Vol. 85; No. 4; Art. No. 045103; 10.1103/PhysRevB.85.045103
- Hachmann, Johannes and Frazier, Brenda A., et el. (2011) A Theoretical Study of the 3d-M(smif)_2 Complexes: Structure, Magnetism, and Oxidation States; ChemPhysChem; Vol. 12; No. 17; 3236-3244; 10.1002/cphc.201100286
- Neuscamman, Eric and Changlani, Hitesh, et el. (2011) Nonstochastic algorithms for Jastrow-Slater and correlator product state wave functions; Physical Review B; Vol. 84; No. 20; Art No. 205132; 10.1103/PhysRevB.84.205132
- Kinder, Jesse M. and Chan, Garnet Kin-Lic, et el. (2011) Uniform peak optical conductivity in single-walled carbon nanotubes; Physical Review B; Vol. 84; No. 12; Art. No. 125428; 10.1103/PhysRevB.84.125428
- Tam, Eugenia S. and Parks, Joshua J., et el. (2011) Single-Molecule Conductance of Pyridine-Terminated Dithienylethene Switch Molecules; ACS Nano; Vol. 5; No. 6; 5115-5123; 10.1021/nn201199b
- Chan, Garnet Kin-Lic and Sharma, Sandeep (2011) The Density Matrix Renormalization Group in Quantum Chemistry; Annual Review of Physical Chemistry; Vol. 62; 465-481; 10.1146/annurev-physchem-032210-103338
- Zgid, Dominika and Chan, Garnet Kin-Lic (2011) Dynamical mean-field theory from a quantum chemical perspective; Journal of Chemical Physics; Vol. 134; No. 9; Art. No. 094115; 10.1063/1.3556707
- Yang, Jun and Kurashige, Yuki, et el. (2011) Tensor factorizations of local second-order Møller–Plesset theory; Journal of Chemical Physics; Vol. 134; No. 4; Art. No. 044123; 10.1063/1.3528935
- Joh, Daniel Y. and Herman, Lihong H., et el. (2011) On-Chip Rayleigh Imaging and Spectroscopy of Carbon Nanotubes; Nano Letters; Vol. 11; No. 1; 1-7; 10.1021/nl1012568
- Joh, Daniel Y. and Kinder, Jesse, et el. (2011) Single-walled carbon nanotubes as excitonic optical wires; Nature Nanotechnology; Vol. 6; No. 1; 51-56; 10.1038/nnano.2010.248
- Parks, J. J. and Champagne, A. R., et el. (2010) Mechanical Control of Spin States in Spin-1 Molecules and the Underscreened Kondo Effect; Science; Vol. 328; No. 5984; 1370-1373; 10.1126/science.1186874
- Yanai, Takeshi and Kurashige, Yuki, et el. (2010) Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory; Journal of Chemical Physics; Vol. 132; No. 2; Art. No. 024105; 10.1063/1.3275806
- Neuscamman, Eric and Yanai, Takeshi, et el. (2010) Strongly contracted canonical transformation theory; Journal of Chemical Physics; Vol. 132; No. 2; Art. No. 024106; 10.1063/1.3274822
- Neuscamman, Eric and Yanai, Takeshi, et el. (2010) A review of canonical transformation theory; International Reviews in Physical Chemistry; Vol. 29; No. 2; 231-271; 10.1080/01442351003620540
- Changlani, Hitesh J. and Kinder, Jesse M., et el. (2009) Approximating strongly correlated wave functions with correlator product states; Physical Review B; Vol. 80; No. 24; Art. No. 245116; 10.1103/PhysRevB.80.245116
- Yanai, Takeshi and Kurashige, Yuki, et el. (2009) Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations; International Journal of Quantum Chemistry; Vol. 109; No. 10; 2178-2190; 10.1002/qua.22099
- Zgid, Dominika and Ghosh, Debashree, et el. (2009) A study of cumulant approximations to n-electron valence multireference perturbation theory; Journal of Chemical Physics; Vol. 130; No. 19; Art. No. 194107; 10.1063/1.3132922
- Dorando, Jonathan J. and Hachmann, Johannes, et el. (2009) Analytic response theory for the density matrix renormalization group; Journal of Chemical Physics; Vol. 130; No. 18; Art. No. 184111; 10.1063/1.3121422
- Kinder, Jesse M. and Dorando, Jonathan J., et el. (2009) Perfect Reflection of Chiral Fermions in Gated Graphene Nanoribbons; Nano Letters; Vol. 9; No. 5; 1980-1983; 10.1021/nl900227e
- Neuscamman, Eric and Yanai, Takeshi, et el. (2009) Quadratic canonical transformation theory and higher order density matrices; Journal of Chemical Physics; Vol. 130; No. 12; Art. No. 124102; 10.1063/1.3086932
- Chan, Garnet Kin-Lic (2008) Density matrix renormalisation group Lagrangians; Physical Chemistry Chemical Physics; Vol. 10; No. 23; 3454-3459; 10.1039/B805292C
- Ghosh, Debashree and Hachmann, Johannes, et el. (2008) Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene; Journal of Chemical Physics; Vol. 128; No. 14; Art. No. 144117; 10.1063/1.2883976
- Wang, Haitao and Chan, Garnet Kin-Lic (2007) Self-interaction and molecular Coulomb blockade transport in ab initio Hartree-Fock theory; Physical Review B; Vol. 76; No. 19; Art. No. 193310; 10.1103/PhysRevB.76.193310
- Hachmann, Johannes and Dorando, Jonathan J., et el. (2007) The radical character of the acenes: A density matrix renormalization group study; Journal of Chemical Physics; Vol. 127; No. 13; Art. No. 134309; 10.1063/1.2768362
- Yanai, Takeshi and Chan, Garnet Kin-Lic (2007) Canonical transformation theory from extended normal ordering; Journal of Chemical Physics; Vol. 127; No. 10; Art. No. 104107; 10.1063/1.2761870
- Dorando, Jonathan J. and Hachmann, Johannes, et el. (2007) Targeted excited state algorithms; Journal of Chemical Physics; Vol. 127; No. 8; Art. No. 084109; 10.1063/1.2768360
- Hachmann, Johannes and Cardoen, Wim, et el. (2006) Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group; Journal of Chemical Physics; Vol. 125; No. 14; Art. No. 144101; 10.1063/1.2345196
- Yanai, Takeshi and Chan, Garnet Kin-Lic (2006) Canonical transformation theory for multireference problems; Journal of Chemical Physics; Vol. 124; No. 19; Art. No. 194106; 10.1063/1.2196410
- Hino, Osamu and Kinoshita, Tomoko, et el. (2006) Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone; Journal of Chemical Physics; Vol. 124; No. 11; Art. No. 114311; 10.1063/1.2180775
- Chan, Garnet Kin-Lic and Finken, Reimar (2005) Time-Dependent Density Functional Theory of Classical Fluids; Physical Review Letters; Vol. 94; No. 18; Art. No. 183001; 10.1103/PhysRevLett.94.183001
- 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; Vol. 122; No. 20; 204101; 10.1063/1.1899124
- Galek, Peter T. A. and Handy, Nicholas C., et el. (2005) Hartree–Fock orbitals which obey the nuclear cusp condition; Chemical Physics Letters; Vol. 404; No. 1-3; 156-163; 10.1016/j.cplett.2005.01.071
- Chan, Garnet Kin-Lic and Kállay, Mihály, et el. (2004) State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve; Journal of Chemical Physics; Vol. 121; No. 13; 6110-6116; 10.1063/1.1783212
- Hachmann, Johannes and Galek, Peter T. A., et el. (2004) The nodes of Hartree–Fock wavefunctions and their orbitals; Chemical Physics Letters; Vol. 392; No. 1-3; 55-61; 10.1016/j.cplett.2004.04.070
- Chan, Garnet Kin-Lic (2004) An algorithm for large scale density matrix renormalization group calculations; Journal of Chemical Physics; Vol. 120; No. 7; 3172-3178; 10.1063/1.1638734
- 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; Vol. 118; No. 19; 8551-8554; 10.1063/1.1574318
- Chan, Garnet Kin-Lic and Ayers, Paul W., et el. (2002) On the Distribution of Eigenvalues of Grand Canonical Density Matrices; Journal of Statistical Physics; Vol. 109; No. 1/2; 289-299; 10.1023/A:1019999930923
- 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; Vol. 116; No. 11; 4462-4476; 10.1063/1.1449459
- Chan, Garnet Kin-Lic and Cohen, Aron J., et el. (2001) Thomas–Fermi–Dirac–von Weizsäcker models in finite systems; Journal of Chemical Physics; Vol. 114; No. 2; 631-638; 10.1063/1.1321308
- 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; Vol. 112; No. 13; 5639-5653; 10.1063/1.481139
- Chan, Garnet Kin-Lic and Handy, Nicholas C. (1999) Optimized Lieb-Oxford bound for the exchange-correlation energy; Physical Review A; Vol. 59; No. 4; 3075-3077; 10.1103/PhysRevA.59.3075
- Chan, Garnet Kin-Lic and Handy, Nicholas C. (1999) Kinetic-energy systems, density scaling, and homogeneity relations in density-functional theory; Physical Review A; Vol. 59; No. 4; 2670-2679; 10.1103/PhysRevA.59.2670
- Chan, Garnet Kin-Lic (1999) A fresh look at ensembles: Derivative discontinuities in density functional theory; Journal of Chemical Physics; Vol. 110; No. 10; 4710-4723; 10.1063/1.478357
- Chan, Garnet Kin-Lic and Handy, Nicholas C. (1998) A new chemical concept: Shape chemical potentials; Journal of Chemical Physics; Vol. 109; No. 15; 6287-6295; 10.1063/1.477270
- Chan, Garnet K-L. and Tozer, David J., et el. (1997) Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory; Journal of Chemical Physics; Vol. 107; No. 5; 1536-1543; 10.1063/1.474506
- 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; Vol. 92; No. 17; 3015-3021; 10.1039/FT9969203015