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Timothy C. Berkelbach, Ph.D. - Publications

Affiliations: 
2014 Chemical Physics Columbia University, New York, NY 
Area:
chemistry, physics, and biology of disordered materials
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56 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Kurian JS, Ye HZ, Mahajan A, Berkelbach TC, Sharma S. Toward Linear Scaling Auxiliary-Field Quantum Monte Carlo with Local Natural Orbitals. Journal of Chemical Theory and Computation. 20: 134-142. PMID 38113195 DOI: 10.1021/acs.jctc.3c01122  0.518
2023 Neufeld VA, Berkelbach TC. Highly Accurate Electronic Structure of Metallic Solids from Coupled-Cluster Theory with Nonperturbative Triple Excitations. Physical Review Letters. 131: 186402. PMID 37977636 DOI: 10.1103/PhysRevLett.131.186402  0.323
2023 Chen MS, Lee J, Ye HZ, Berkelbach TC, Reichman DR, Markland TE. Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy. Journal of Chemical Theory and Computation. PMID 36730728 DOI: 10.1021/acs.jctc.2c01203  0.529
2022 Neufeld VA, Ye HZ, Berkelbach TC. Ground-State Properties of Metallic Solids from Ab Initio Coupled-Cluster Theory. The Journal of Physical Chemistry Letters. 13: 7497-7503. PMID 35939802 DOI: 10.1021/acs.jpclett.2c01828  0.334
2021 Lau BTG, Knizia G, Berkelbach TC. Regional Embedding Enables High-Level Quantum Chemistry for Surface Science. The Journal of Physical Chemistry Letters. 1104-1109. PMID 33475362 DOI: 10.1021/acs.jpclett.0c03274  0.679
2020 Lange MF, Berkelbach TC. Active space approaches combining coupled-cluster and perturbation theory for ground states and excited states. Molecular Physics. 118. PMID 33762778 DOI: 10.1080/00268976.2020.1808726  0.384
2020 Greene SM, Webber RJ, Weare J, Berkelbach TC. Improved Fast Randomized Iteration Approach to Full Configuration Interaction. Journal of Chemical Theory and Computation. PMID 32697909 DOI: 10.1021/Acs.Jctc.0C00437  0.377
2020 Sun Q, Zhang X, Banerjee S, Bao P, Barbry M, Blunt NS, Bogdanov NA, Booth GH, Chen J, Cui ZH, Eriksen JJ, Gao Y, Guo S, Hermann J, Hermes MR, ... ... Berkelbach TC, et al. Recent developments in the PySCF program package. The Journal of Chemical Physics. 153: 024109. PMID 32668948 DOI: 10.1063/5.0006074  0.711
2020 Lau BTG, Berkelbach TC. Quantum plasmons and intraband excitons in doped nanoparticles: Insights from quantum chemistry. The Journal of Chemical Physics. 152: 224704. PMID 32534544 DOI: 10.1063/5.0006429  0.437
2020 Wang X, Berkelbach TC. Excitons in solids from periodic equation-of-motion coupled-cluster theory. Journal of Chemical Theory and Computation. PMID 32223151 DOI: 10.1021/Acs.Jctc.0C00101  0.434
2020 Lewis AM, Berkelbach TC. Ab Initio Linear and Pump-Probe Spectroscopy of Excitons in Molecular Crystals. The Journal of Physical Chemistry Letters. PMID 32109074 DOI: 10.1021/Acs.Jpclett.0C00031  0.396
2020 Berkelbach TC, Thoss M. Special topic on dynamics of open quantum systems. The Journal of Chemical Physics. 152: 020401. PMID 31941294 DOI: 10.1063/1.5142731  0.354
2019 Cho Y, Berkelbach TC. Optical Properties of Layered Hybrid Organic-Inorganic Halide Perovskites: A Tight-Binding GW-BSE Study. The Journal of Physical Chemistry Letters. PMID 31560556 DOI: 10.1021/Acs.Jpclett.9B02491  0.335
2019 Zhou Q, Cho Y, Yang S, Weiss EA, Berkelbach TC, Darancet P. Large Band Edge Tunability in Colloidal Nanoplatelets. Nano Letters. PMID 31545615 DOI: 10.1021/Acs.Nanolett.9B02645  0.325
2019 Raja A, Waldecker L, Zipfel J, Cho Y, Brem S, Ziegler JD, Kulig M, Taniguchi T, Watanabe K, Malic E, Heinz TF, Berkelbach TC, Chernikov A. Dielectric disorder in two-dimensional materials. Nature Nanotechnology. PMID 31427747 DOI: 10.1038/S41565-019-0520-0  0.313
2019 Greene SM, Webber RJ, Weare J, Berkelbach TC. Beyond Walkers in Stochastic Quantum Chemistry: Reducing Error using Fast Randomized Iteration. Journal of Chemical Theory and Computation. PMID 31390198 DOI: 10.1021/Acs.Jctc.9B00422  0.375
2019 Tempelaar R, Berkelbach TC. Many-body simulation of two-dimensional electronic spectroscopy of excitons and trions in monolayer transition metal dichalcogenides. Nature Communications. 10: 3419. PMID 31366945 DOI: 10.1038/S41467-019-11497-Y  0.738
2019 Lewis AM, Berkelbach TC. Ab Initio Lifetime and Concomitant Double-Excitation Character of Plasmons at Metallic Densities. Physical Review Letters. 122: 226402. PMID 31283277 DOI: 10.1103/Physrevlett.122.226402  0.432
2019 Lewis AM, Berkelbach TC. Vertex corrections to the polarizability do not improve the GW approximation for ionization potentials of molecules. Journal of Chemical Theory and Computation. PMID 30933508 DOI: 10.1021/Acs.Jctc.8B00995  0.323
2019 Zhu T, Jiménez-Hoyos CA, McClain J, Berkelbach TC, Chan GK. Coupled-cluster impurity solvers for dynamical mean-field theory Physical Review B. 100. DOI: 10.1103/Physrevb.100.115154  0.349
2018 Berkelbach TC. Communication: Random-phase approximation excitation energies from approximate equation-of-motion coupled-cluster doubles. The Journal of Chemical Physics. 149: 041103. PMID 30068179 DOI: 10.1063/1.5032314  0.347
2018 Lange MF, Berkelbach TC. On the Relation Between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation. Journal of Chemical Theory and Computation. PMID 30028614 DOI: 10.1021/Acs.Jctc.8B00455  0.374
2018 Berkelbach TC, Reichman DR. Optical and Excitonic Properties of Atomically Thin Transition-Metal Dichalcogenides Annual Review of Condensed Matter Physics. 9: 379-396. DOI: 10.1146/Annurev-Conmatphys-033117-054009  0.565
2018 Cho Y, Berkelbach TC. Environmentally sensitive theory of electronic and optical transitions in atomically thin semiconductors Physical Review B. 97. DOI: 10.1103/Physrevb.97.041409  0.331
2017 Fetherolf JH, Berkelbach TC. Linear and nonlinear spectroscopy from quantum master equations. The Journal of Chemical Physics. 147: 244109. PMID 29289132 DOI: 10.1063/1.5006824  0.41
2017 Sun Q, Berkelbach TC, McClain JD, Chan GK. Gaussian and plane-wave mixed density fitting for periodic systems. The Journal of Chemical Physics. 147: 164119. PMID 29096515 DOI: 10.1063/1.4998644  0.568
2017 Raja A, Chaves A, Yu J, Arefe G, Hill HM, Rigosi AF, Berkelbach TC, Nagler P, Schüller C, Korn T, Nuckolls C, Hone J, Brus LE, Heinz TF, Reichman DR, et al. Coulomb engineering of the bandgap and excitons in two-dimensional materials. Nature Communications. 8: 15251. PMID 28469178 DOI: 10.1038/Ncomms15251  0.592
2017 McClain J, Sun Q, Chan GK, Berkelbach TC. Gaussian-based coupled-cluster theory for the ground state and band structure of solids. Journal of Chemical Theory and Computation. PMID 28218843 DOI: 10.1021/Acs.Jctc.7B00049  0.611
2017 Sun Q, Berkelbach TC, Blunt NS, Booth GH, Guo S, Li Z, Liu J, McClain JD, Sayfutyarova ER, Sharma S, Wouters S, Chan GK. P y SCF: the Python‐based simulations of chemistry framework Wires Computational Molecular Science. 8. DOI: 10.1002/Wcms.1340  0.686
2016 Chen HT, Berkelbach TC, Reichman DR. On the accuracy of the Padé-resummed master equation approach to dissipative quantum dynamics. The Journal of Chemical Physics. 144: 154106. PMID 27389208 DOI: 10.1063/1.4946809  0.748
2016 McClain J, Lischner J, Watson T, Matthews DA, Ronca E, Louie SG, Berkelbach TC, Chan GK. Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to theGWand related approximations Physical Review B. 93. DOI: 10.1103/Physrevb.93.235139  0.693
2015 Montoya-Castillo A, Berkelbach TC, Reichman DR. Extending the applicability of Redfield theories into highly non-Markovian regimes. The Journal of Chemical Physics. 143: 194108. PMID 26590528 DOI: 10.1063/1.4935443  0.746
2015 Hill HM, Rigosi AF, Roquelet C, Chernikov A, Berkelbach TC, Reichman DR, Hybertsen MS, Brus LE, Heinz TF. Observation of Excitonic Rydberg States in Monolayer MoS2 and WS2 by Photoluminescence Excitation Spectroscopy. Nano Letters. 15: 2992-7. PMID 25816155 DOI: 10.1021/Nl504868P  0.563
2015 Mayers MZ, Berkelbach TC, Hybertsen MS, Reichman DR. Binding energies and spatial structures of small carrier complexes in monolayer transition-metal dichalcogenides via diffusion Monte Carlo Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.161404  0.572
2015 Berkelbach TC, Hybertsen MS, Reichman DR. Bright and dark singlet excitons via linear and two-photon spectroscopy in monolayer transition-metal dichalcogenides Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.085413  0.601
2015 You Y, Zhang XX, Berkelbach TC, Hybertsen MS, Reichman DR, Heinz TF. Observation of biexcitons in monolayer WSe 2 Nature Physics. 11: 477-481. DOI: 10.1038/Nphys3324  0.538
2014 Chernikov A, Berkelbach TC, Hill HM, Rigosi A, Li Y, Aslan OB, Reichman DR, Hybertsen MS, Heinz TF. Exciton binding energy and nonhydrogenic Rydberg series in monolayer WS(2). Physical Review Letters. 113: 076802. PMID 25170725 DOI: 10.1103/Physrevlett.113.076802  0.605
2014 Berkelbach TC, Hybertsen MS, Reichman DR. Microscopic theory of singlet exciton fission. III. Crystalline pentacene. The Journal of Chemical Physics. 141: 074705. PMID 25149804 DOI: 10.1063/1.4892793  0.608
2014 Capozzi B, Dell EJ, Berkelbach TC, Reichman DR, Venkataraman L, Campos LM. Length-dependent conductance of oligothiophenes. Journal of the American Chemical Society. 136: 10486-92. PMID 25003761 DOI: 10.1021/Ja505277Z  0.527
2014 Busby E, Berkelbach TC, Kumar B, Chernikov A, Zhong Y, Hlaing H, Zhu XY, Heinz TF, Hybertsen MS, Sfeir MY, Reichman DR, Nuckolls C, Yaffe O. Multiphonon relaxation slows singlet fission in crystalline hexacene. Journal of the American Chemical Society. 136: 10654-60. PMID 24983697 DOI: 10.1021/Ja503980C  0.572
2014 van der Zande AM, Kunstmann J, Chernikov A, Chenet DA, You Y, Zhang X, Huang PY, Berkelbach TC, Wang L, Zhang F, Hybertsen MS, Muller DA, Reichman DR, Heinz TF, Hone JC. Tailoring the electronic structure in bilayer molybdenum disulfide via interlayer twist. Nano Letters. 14: 3869-75. PMID 24933687 DOI: 10.1021/Nl501077M  0.571
2014 Busby E, Xia J, Yaffe O, Kumar B, Berkelbach T, Wu Q, Miller J, Nuckolls C, Zhu X, Reichman D, Campos L, Sfeir MY. Quantifying singlet fission in novel organic materials using nonlinear optics Proceedings of Spie - the International Society For Optical Engineering. 9181. DOI: 10.1117/12.2061831  0.434
2014 Chernikov A, Berkelbach TC, Hill HM, Rigosi A, Li Y, Aslan OB, Reichman DR, Hybertsen MS, Heinz TF. Exciton binding energy and nonhydrogenic Rydberg series in monolayer WS2 Physical Review Letters. 113. DOI: 10.1103/PhysRevLett.113.076802  0.465
2014 Chernikov A, Berkelbach TC, Hill M. HM, Rigosi A, Li Y, Aslan OB, Reichman DR, Hybertsen MS, Heinz TF. Excitons in atomically thin transition-metal dichalcogenides Optics Infobase Conference Papers.  0.459
2013 Dell EJ, Capozzi B, DuBay KH, Berkelbach TC, Moreno JR, Reichman DR, Venkataraman L, Campos LM. Impact of molecular symmetry on single-molecule conductance. Journal of the American Chemical Society. 135: 11724-7. PMID 23905714 DOI: 10.1021/Ja4055367  0.52
2013 van der Zande AM, Huang PY, Chenet DA, Berkelbach TC, You Y, Lee GH, Heinz TF, Reichman DR, Muller DA, Hone JC. Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide. Nature Materials. 12: 554-61. PMID 23644523 DOI: 10.1038/Nmat3633  0.531
2013 Chan WL, Berkelbach TC, Provorse MR, Monahan NR, Tritsch JR, Hybertsen MS, Reichman DR, Gao J, Zhu XY. The quantum coherent mechanism for singlet fission: experiment and theory. Accounts of Chemical Research. 46: 1321-9. PMID 23581494 DOI: 10.1021/Ar300286S  0.65
2013 Berkelbach TC, Hybertsen MS, Reichman DR. Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange. The Journal of Chemical Physics. 138: 114103. PMID 23534623 DOI: 10.1063/1.4794427  0.582
2013 Berkelbach TC, Hybertsen MS, Reichman DR. Microscopic theory of singlet exciton fission. I. General formulation. The Journal of Chemical Physics. 138: 114102. PMID 23534622 DOI: 10.1063/1.4794425  0.629
2013 Berkelbach TC, Hybertsen MS, Reichman DR. Theory of neutral and charged excitons in monolayer transition metal dichalcogenides Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.045318  0.593
2013 Jang S, Berkelbach TC, Reichman DR. Coherent quantum dynamics in donor-bridge-acceptor systems: Beyond the hopping and super-exchange mechanisms New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/10/105020  0.602
2012 Berkelbach TC, Markland TE, Reichman DR. Reduced density matrix hybrid approach: application to electronic energy transfer. The Journal of Chemical Physics. 136: 084104. PMID 22380029 DOI: 10.1063/1.3687342  0.603
2012 Berkelbach TC, Reichman DR, Markland TE. Reduced density matrix hybrid approach: an efficient and accurate method for adiabatic and non-adiabatic quantum dynamics. The Journal of Chemical Physics. 136: 034113. PMID 22280750 DOI: 10.1063/1.3671372  0.616
2011 Foster MS, Berkelbach TC, Reichman DR, Yuzbashyan EA. Quantum quench spectroscopy of a Luttinger liquid: Ultrarelativistic density wave dynamics due to fractionalization in an XXZ chain Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.085146  0.584
2010 Berkelbach TC, Reichman DR. Conductivity of disordered quantum lattice models at infinite temperature: Many-body localization Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.224429  0.553
2009 Lindberg GE, Berkelbach TC, Wang F. Optimizing the switching function for nonequilibrium free-energy calculations: an on-the-fly approach. The Journal of Chemical Physics. 130: 174705. PMID 19425796 DOI: 10.1063/1.3126602  0.318
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