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Chemical Physics; Vol. 144; No. 8; Art. No. 084103; 10.1063/1.4942174
- Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic (2016) A
time-dependent formulation of multi-reference perturbation theory;
Journal of Chemical Physics; Vol. 144; No. 6; Art. No. 064102; 10.1063/1.4941606
- 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.; 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; 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; 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; 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; 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; 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; 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; 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; 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.; 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; 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; 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; 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; 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; 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; 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
- Kurashige, Yuki; 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
- 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
- Neuscamman, Eric; 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; 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; 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.; 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.; 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; 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.; 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.; 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.; 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; 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; 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; 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.; 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; 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; 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.; 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.; 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; 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; 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; 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.; 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; 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; 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.; 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; 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; 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; 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; 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) 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 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 (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.; 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