Publications
C. Huang, "Exchange correlation potential built on the derivative discontinuity of electron density", under review
Y-C. Chi, C. Huang*, "High-quality local pseudopotentials for metals", J. Chem. Theory Comput., 20, 3231 (2024) [link]
M. Adams, C. Huang, M. Shatruk*, "Effect of electron- and hole-doping on properties of kagomé-lattice ferromagnet Fe3Sn2", J. Phys.: Condens. Matter 35 265801(2023) [link]
C. Huang, "Analytical Forces for the Optimized Effective Potential Calculations" J. Chem. Theory Comput. 19, 6, 1744–1752 (2023) [link]
F. Fasulo, A. B. Muñoz-García, A. Massaro, O. Crescenzi, C. Huang M. Pavone*, "Vinylene carbonate reactivity at lithium metal surface: first-principles insights into the early steps of SEI formation", J. Mater. Chem. A, 11, 5660-5669 (2023) [link]
Y-C. Chi, M. S. Tameh, C. Huang*, "Efficient embedded cluster density approximation calculations with an orbital-free treatment of environments", J. Chem. Theory Comput., 17, 2737 (2021) [link]
J.J.M. Hurley, Q.J. Meisner, C. Huang, and L. Zhu*, "Hydroxyaromatic fluorophores", ACS Omega 6, 3447 (2021) [link]
Y-C. Chi and C. Huang*, "Accelerate stochastic calculation of random-phase approximation correlation energy difference with an atom-based correlated sampling", Electronic Structure, (Special Issue "Emerging Leaders 2020") Electronic Structure 3, 014003 (2021) [link]
M. S. Tameh and C. Huang*, "Large Impact of Approximate Exchange-Correlation Functionals on Modeling the Water Gas Shift Reaction on Copper", Journal of Physical Chemistry C, 124, 22506, (2020) [link]
C. Huang, "Wavelength‐decomposition‐based embedded cluster density approximation for systems with nonlocal electron correlation", Int J Quantum Chem, e26347 (2020) (Special Issue "Quantum Embedding Electronic Structure Methods") [link]
P. Chien, J. K. Harada, H. Liu, S. Patel, C. Huang, J. M. Rondinelli, K. R. Poeppelmeier, and Y-Y. Hu* “Microscopic Insights into the Reconstructive Phase Transition of KNaNbOF5 with 19F NMR Spectroscopy” Chemistry of Materials, 32, 5715 (2020) [link]
M. Chaaban, Y. C. Chi, M. Worku, C. Zhou, H. Lin, S. Lee, A. Ben Akacha, X. Lin, C. Huang, and B. Ma*, "Thiazol-2-thiolate-Bridged Binuclear Platinum(II) Complexes with High Photoluminescence Quantum Efficiencies of up to Near Unity", Inorganic Chemistry, 59, 13109 (2020) [link]
C. Huang, "Analytical energy gradient for the embedded cluster density approximation", J. Chem. Phys. 151, 134101 (2019) [link]
C. E. Hoyer, D. B. Williams-Young, C. Huang*, and X. Li* "Embedding non-collinear two-component electronic structure in a collinear quantum environment", J. Chem. Phys. 150, 174114 (2019) [link]
P. V. Sushko, C. Huang, N. Govind and K. Kowalski, "Embedding Methods in Materials Discovery", Chapter 4 in book "Computational Materials Discovery ", R. A. Oganov, G. Saleh, and A. G. Kvashnin (Eds), The Royal Society of Chemistry (publisher) (2018) [link]
C. Huang, "Embedded cluster density approximation for exchange-correlation energy: a natural extension of the local density approximation" J. Chem. Theory Comput., 14, pp 6211–6225 (2018) [link]
M. S. Tameh, A. K. Dearden, and C. Huang*, "Accuracy of Density Functional Theory for Predicting Kinetics of Methanol Synthesis from CO and CO2 Hydrogenation on Copper", J. Phys. Chem. C, 122, 17942 (2018) [link]
C. Huang, and Y-C. Chi, "Directly patching high-level exchange-correlation potential based on fully determined optimized effective potentials" The Journal of Chemical Physics 147, 244111 (2017) [link]
Q. Peng, X. Sun, H. Wang, Y. Yang, X. Wen, C. Huang, S. Liu, S. De, "Theoretical prediction of a graphene-like structure of indium nitride: A promising excellent material for optoelectronics" Applied Materials Today, 7, 169 (2017) [link]
C. Huang, A.B. Muñoz-García, M. Pavone, "Effective scheme for partitioning covalent bonds in density-functional embedding theory: from molecules to extended covalent systems", Journal of Chemical Physics 145, 244103 (2016) [link]
C. Huang, "Patching the Exchange-Correlation Potential in Density Functional Theory", Journal of Chemical Theory and Computation, 12, 2224 (2016) [link]
C. Huang, "Extending the density functional embedding theory to finite temperature and an efficient iterative method for solving for embedding potentials", J. Chem. Phys. 144, 124106 (2016) [link]
C. Zhou, L. Yuan, Z. Yuan, N. K. Doyle, T. Dilbeck, D. Bahadur, S. Ramakrishnan, A. Dearden, C. Huang, B. Ma, " Phosphorescent Molecular Butterflies with Controlled Potential-Energy Surfaces and Their Application as Luminescent Viscosity Sensor", Inorganic Chemistry, 55 8564 (2016) [link]
P.-H. Chien, Y. Jee, C. Huang, R. Dervişoğlu, I. Hung, Z. Gan, K. Huang and Y-Y. Hu, "On the origin of high ionic conductivity in Na-doped SrSiO3", Chemical Science, Chem. Sci., 7, , 3667-3675 (2016) [link]
Q. Peng, A. K. Dearden, X. Chen, C. Huang, X. Wen, and S. De, "Peculiar pressure effect on Poisson ratio of graphone as a strain damper", Nanoscale, 7, 9975 (2015) [link]
C. Zhou, Y. Tian, Z. Yuan, M. Han, J. Wang, L. Zhu, M. S. Tameh, C. Huang, and B. Ma, "Precise Design of Phosphorescent Molecular Butterflies with Tunable Photoinduced Structural Change and Dual Emission", Angewandte Chemie, 54, 9591, (2015) [link]
C. Huang, D. Perez, A. Voter, "Hyperdynamics boost factor achievable with an ideal bias potential", J Chem Phys., 143 074113 (2015)
M. Chen, J. Xia, C. Huang, JM Dieterich, L. Hung, I. Shin, E.A. Carter, "Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations" Computer Physics Communications 190, 228-230 (2015)
F. Libisch, C. Huang, and E. A. Carter, "Embedded Correlated Wavefunction Schemes:Theory and Applications", Accounts of Chemical Research, 47 (9), pp 2768–2775 (2014)
C. Huang, F. Libisch, Q. Peng, and E. A. Carter, "Time-dependent potential-functional embedding theory”, The Journal of Chemical Physics, 140, 124113 (2014).
M. Chen, L. Hung, C. Huang, J. Xia, and E. A. Carter, “The Melting Point of Lithium: An Orbital-Free First-Principles Molecular Dynamics Study,” Molecular Physics, 111, 3448 (2013).
C. Huang, A. F. Voter, D. Perez, “Scalable kernel polynomial method for calculating transition rates” Physical Review B, 87, 214106 (2013)
Q. Peng, J. Crean, A. K. Dearden, C. Huang, X. Wen, S. P. A. Bordas, S. De, “Defect engineering of 2D monatomic-layer materials” Modern Physics Letters B 27, 1330017 (2013).
F. Libisch, C. Huang, P. Liao, M. Pavone, and E. A. Carter, "Origin of the barrier to reactions of O2 on Al(111): charge transfer not spin selection", Physical Review Letters, 109, 198303 (2012).
J. Xia, C. Huang, I. Shin, and E. A. Carter, "Can orbital-free density functional theory simulate molecules?", The Journal of Chemical Physics, 136, 084102 (2012).
C. Huang and E. A. Carter, “Toward an orbital-free density functional theory of transition metals based on an electron density decomposition", Physical Review B, 85, 045126 (2012).
L. Hung, C. Huang, and E. A. Carter “Preconditioners and electron density optimization in orbital-free density functional theory”, Communications in Computational Physics, 12, 135 (2012).
C. Huang and E. A. Carter, “Potential-functional embedding theory for molecules and materials", The Journal of Chemical Physics, 135, 194104 (2011).
C. Huang and E. A. Carter, “Direct minimization of the optimized effective problem based on efficient finite differences”, Physical Review B, 84, 165122 (2011).
C. Huang, M. Pavone, and E. A. Carter, “Quantum mechanical embedding theory with unique embedding potential”, The Journal of Chemical Physics, 134, 154110 (2011).
L. Hung, C. Huang, I. Shin, G. S. Ho, V. L. Lignères, and E. A. Carter, “Introducing PROFESS 2.0: a parallelized, fully linear scaling program for orbital-free density functional theory calculations”, Computer Physics Communications, 181, 2208 (2010).
Q. Peng, X. Zhang, C. Huang, E. A. Carter and G. Lu, “Quantum mechanical study of solid solution effects on dislocation nucleation during nanoindentation”, Modelling and Simulation in Materials Science and Engineering, 18, 075003 (2010).
C. Huang and E. A. Carter, “Nonlocal kinetic energy density functional for semiconductors”, Physical Review B, 81, 045206 (2010).
I. Shin, A. Ramasubramaniam, C. Huang, L. Hung, and E. A. Carter, “Orbital-Free density functional theory simulations of dislocations in aluminum”, Philosophical Magazine, 83, 3195 (2009).
C. Huang and E. A. Carter, “Transferable local pseudopotentials for magnesium, aluminum and silicon”, Physical Chemistry Chemical Physics, 10, 7109 (2008).
G. Ho, C. Huang, and E. A. Carter, “Describing metal surfaces and nanostructures with orbital-free density functional theory”, Current Opinion in Solid State & Materials Science, 11, 57 (2008).
H.Y. Wang, C. Huang, M.C. Qian, and E.G. Wang, “Magnetic behaviors of antiferromagnetic films under external field”, Journal of Applied Physics, 95, 11 (2004).
C. Huang, H.Y. Wang, and E.G. Wang, “Magnetic behavior of antiferromagnetic monolayer under an external field”, Chinese Physics Letters, 20, 9 (2003).