Before Caltech | Garnet Chan Group

Before Caltech | Garnet Chan Group
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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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Chan, Garnet Kin-Lic (2012)
Low entanglement wavefunctions.
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2 (6). pp. 907-920. ISSN 1759-0876.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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)
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
2008
Chan, Garnet Kin-Lic (2008)
Density matrix renormalisation group Lagrangians.
Physical Chemistry Chemical Physics, 10 (23). pp. 3454-3459. ISSN 1463-9076.
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.
Chan, Garnet Kin-Lic (2008)
Density Matrix Renormalization Group Lagrangians.
. (Unpublished)
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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