Preprints

Gaussian and plane-wave mixed density fitting for periodic systems
Q. Sun, T. C. Berkelbach, J. McClain, G. K.-L. Chan, arXiv: 1707.07114

The Python-based Simulations of Chemistry Framework (PySCF)
Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. McClain, S. Sharma, S. Wouters, G. K.-L. Chan, arXiv: 1701.08233

Published

Coulomb engineering of the bandgap and excitons in two-dimensional materials
A. Raja, A. Chaves, J. Yu, G. Arefe, H. M. Hill, A. F. Rigosi, T. C. Berkelbach, P. Nagler, C. Schuller, T. Korn, C. Nuckolls, J. Hone, L. E. Brus, T. F. Heinz, D. R. Reichman, and T. F. Heinz, Nature Comm. 8, 15251 (2017)

Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids
J. McClain, Q. Sun, G. K.-L. Chan, and T. C. Berkelbach, J. Chem. Theory Comput. 13, 1209 (2017)

Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the GW and related approximations
J. McClain, J. Lischner, T. Watson, D. A. Matthews, E. Ronca, S. G. Louie, T. C. Berkelbach, and G. K.-L. Chan, Phys. Rev. B 93, 235139 (2016)

On the accuracy of the Pade-resummed master equation approach to dissipative quantum dynamics
H.-T. Chen, T. C. Berkelbach, and D. R. Reichman, J. Chem. Phys. 144, 154106 (2016)

Extending the applicability of Redfield theories into highly non-Markovian regimes
A. Montoya-Castillo, T. C. Berkelbach, and D. R. Reichman, J. Chem. Phys. 143, 194108 (2015)

Binding energies and spatial structures of small carrier complexes in monolayer transition-metal dichalcogenides via diffusion Monte Carlo
M. Z. Mayers, T. C. Berkelbach, M. S. Hybertsen, and D. R. Reichman, Phys. Rev. B 92, 161404(R) (2015)

Bright and dark singlet excitons via linear and two-photon spectroscopy in monolayer transition-metal dichalcogenides
T. C. Berkelbach, M. S. Hybertsen, and D. R. Reichman, Phys. Rev. B 92, 085413 (2015)

Observation of biexcitons in monolayer WSe2
Y. You, X.-X. Zhang, T. C. Berkelbach, M. S. Hybertsen, D. R. Reichman, and T. F. Heinz, Nature Phys. 11, 477 (2015)

Observation of excitonic Rydberg states in monolayer MoS2 and WS2 by photoluminescence excitation spectroscopy
H. M. Hill, A. F. Rigosi, C. Roquelet, A. Chernikov, T. C. Berkelbach, D. R. Reichman, M. S. Hybertsen, L. E. Brus, and T. F. Heinz, Nano Lett. 15, 2992 (2015)

Microscopic theory of singlet exciton fission. III. Crystalline pentacene
T. C. Berkelbach, M. S. Hybertsen, and D. R. Reichman, J. Chem. Phys. 141, 074705 (2014)

Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer WS2
A. Chernikov, T. C. Berkelbach, H. Hill, A. Rigosi, Y. Li, O. B. Aslan, D. R. Reichman, M. S. Hybertsen, and T. F. Heinz, Phys. Rev. Lett. 113, 076802 (2014)

Length-Dependent Conductance of Oligothiophenes
B. Capozzi, E. J. Dell, T. C. Berkelbach, D. R. Reichman, L. Venkataraman, and L. M. Campos, J. Am. Chem. Soc. 136, 10486 (2014)

Multiphonon Relaxation Slows Singlet Fission in Crystalline Hexacene
E. Busby, T. C. Berkelbach, B. Kumar, A. Chernikov, Y. Zhong, X.-Y. Zhu, T. F. Heinz, M. S. Hybertsen, M. Y. Sfeir, D. R. Reichman, C. Nuckolls, and O. Yaffe, J. Am. Chem. Soc. 136, 10654 (2014)

Tailoring the electronic structure in bilayer molybdenum disulfide via interlayer twist
A. M. van der Zande, J. Kuntsmann, A. Chernikov, D. A. Chenet, Y. You, X. Zhang, T. C. Berkelbach, P. Y. Huang, L. Wang, F. Zhang, M. S. Hybertsen, D. A. Muller, D. R. Reichman, T. F. Heinz, J. C. Hone, Nano Lett. 14, 3869 (2014)

Coherent quantum dynamics in donor-bridge-acceptor systems: Beyond the hopping and super-exchange mechanisms
S. Jang, T. C. Berkelbach, and D. R. Reichman, New J. Phys. 115, 105020 (2013)

Impact of Molecular Symmetry on Single-Molecule Conductance
E. J. Dell, B. Capozzi, K. H. DuBay, T. C. Berkelbach, J. R. Moreno, D. R. Reichman, L. Venkataraman and L. M. Campos, J. Am. Chem. Soc. 135, 11724 (2013)

Theory of neutral and charged excitons in monolayer transition metal dichalcogenides
T. C. Berkelbach, M. S. Hybertsen, and D. R. Reichman, Phys. Rev. B 88, 045318 (2013)

Grains and grain boundaries in highly crystalline monolayer molybdenum disulfide
A. M. van der Zande, P. Y. Huang, D. A. Chenet, T. C. Berkelbach, Y. You, G.-H. Lee, T. F. Heinz, D. R. Reichman, D. A. Muller and J. C. Hone, Nature Materials 12, 554 (2013)

The Quantum Coherent Mechanism for Singlet Fission: Experiment and Theory
W.-L. Chan, T. C. Berkelbach, M. R. Provorse, N. R. Monahan, J. R. Tritsch, M. S. Hybertsen, D. R. Reichman, J. Gao and X.-Y. Zhu, Acc. Chem. Res., 46, 1321 (2013)

Microscopic theory of singlet exciton fission. I. General formulation
T. C. Berkelbach, M. S. Hybertsen, and D. R. Reichman, J. Chem. Phys. 138, 114102 (2013)

Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange
T. C. Berkelbach, M. S. Hybertsen, and D. R. Reichman, J. Chem. Phys. 138, 114103 (2013)

Reduced density matrix hybrid approach: Application to electronic energy transfer
T. C. Berkelbach, T. E. Markland, and D. R. Reichman, J. Chem. Phys. 136, 084104 (2012)

Reduced density matrix hybrid approach: An efficient and accurate method for adiabatic and non-adiabatic quantum dynamics
T. C. Berkelbach, D. R. Reichman, and T. E. Markland, J. Chem. Phys. 136, 034113 (2012)

Quantum quench spectroscopy of a Luttinger liquid: Ultrarelativistic density wave dynamics due to fractionalization in an XXZ chain
M. S. Foster, T. C. Berkelbach, D. R. Reichman, and E. A. Yuzbashyan, Phys. Rev. B 84, 085146 (2011)

Conductivity of disordered quantum lattice models at infinite temperature: Many-body localization
T. C. Berkelbach and D. R. Reichman, Phys. Rev. B 81, 224429 (2010)

Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study
T. C. Berkelbach, H.-S. Lee, and M. E. Tuckerman, Phys. Rev. Lett. 103, 238302 (2009)

Optimizing the switching function for free-energy calculations: An on-the-fly approach
G. Lindberg, T. C. Berkelbach, and F. Wang, J. Chem. Phys. 130, 174705 (2009)

Modeling energy dependence of the inner-shell x-ray emission produced by femtosecond-pulse laser irradiation of xenon clusters
T. C. Berkelbach, J. Colgan, J. Abdallah Jr., A. Ya. Faenov, T. A. Pikuz, Y. Fukuda, and K. Yamakawa, Phys. Rev. E 79, 016407 (2009)