Nonperturbative Simulation of Anharmonic Rattler Dynamics in Type-I Clathrates with Vibrational Dynamical Mean-Field Theory
D. Jasrasaria and T. C. Berkelbach, arXiv:2402.08087
Theory of Acoustic Polarons in the Two-Dimensional SSH Model Applied to the Layered Superatomic Semiconductor Re6Se8Cl2
P. Shih and T. C. Berkelbach, arXiv:2401.14312
Ab initio surface chemistry with chemical accuracy
H.-Z. Ye and T.C. Berkelbach, arXiv:2309.14640
Ab initio quantum many-body description of superconducting trends in the cuprates
Z.-H. Cui, J. Yang, J. Tölle, H.-Z. Ye, H. Zhai, R. Kim, X. Zhang, L. Lin, T. C. Berkelbach, G. K.-L. Chan, arXiv:2306.16561
Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory
H.-Z. Ye and T.C. Berkelbach, Faraday Discuss. in press (2024)
Optical Properties of Defects in Solids via Quantum Embedding with Good Active Space Orbitals
B. T. G. Lau, B. Busemeyer, and T. C. Berkelbach, J. Phys. Chem. C 128, 2959 (2024)
Performance of periodic EOM-CCSD for band gaps of inorganic semiconductors and insulators
E. A. Vo, X. Wang, and T. C. Berkelbach, J. Chem. Phys. 160, 044106 (2024)
featured on the cover
Toward Linear Scaling Auxiliary-Field Quantum Monte Carlo with Local Natural Orbitals
J. Kurian, H.-Z. Ye, A. Mahajan, T. C. Berkelbach, and S. Sharma, J. Chem. Theory Comput. 20, 134 (2023)
Ligand field design enables quantum manipulation of spins in Ni2+ complexes
M. K. Wojnar, K. Kundu, A. Kairalapova, X. Wang, A. Ozarowski, T. C. Berkelbach, S. Hill, and D. E. Freedman, Chem. Sci. 15, 1374 (2024)
Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals
H. K. Tran and T. C. Berkelbach, J. Chem. Phys. 159, 194101 (2023)
Can Spin-Component Scaled MP2 Achieve kJ/mol Accuracy for Cohesive Energies of Molecular Crystals?
Y. H. Liang, H.-Z. Ye, and T. C. Berkelbach, J. Phys. Chem. Lett. 14, 10435 (2023)
Interplay between Local Moment and Itinerant Magnetism in the Layered Metallic Antiferromagnet TaFe1.14Te3
S. Y. Han, E. J. Telford, A. K. Kundu, S. J. Bintrim, S. Turkel, R. A. Wiscons, A. Zangiabadi, E.-S. Choi, T.-D. Li, M. L. Steigerwald, T. C. Berkelbach, A. N. Pasupathy, C. R. Dean, C. Nuckolls, X. Roy, Nano Lett. 23, 10449 (2023)
Highly Accurate Electronic Structure of Metallic Solids from Coupled-Cluster Theory with Nonperturbative Triple Excitations
V. A. Neufeld and T. C. Berkelbach, Phys. Rev. Lett. 131, 186402 (2023)
Room temperature wavelike exciton transport in a van der Waals superatomic semiconductor
J. A. Tulyagankhodjaev, P. Shih, J. Yu, J. C. Russell, D. G. Chica, M. E. Reynoso, H. Su, A. C. Stenor, X. Roy, T. C. Berkelbach, M. Delor, Science 382, 438 (2023)
Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations
S. Debnath, V. A. Neufeld, L. D. Jacobson, B. Rudshteyn, J. L. Weber, T. C. Berkelbach, and R. A. Friesner, J. Phys. Chem. A, 127, 9178 (2023)
Understanding and eliminating spurious modes in variational Monte Carlo using collective variables
H. Zhang, R. J. Webber, M. Lindsey, T. C. Berkelbach, and J. Weare, Phys. Rev. Res. 5, 023101 (2023)
Mobile Trions in Electrically Tunable Two‐dimensional Hybrid Perovskites
J. D. Ziegler, Y. Cho, S. Terres, M. Menahem, T. Taniguchi, K. Watanabe, O. Yaffe, T. C. Berkelbach, and A. Chernikov, Adv. Mater. 35, 2210221 (2023)
Conductivity of an electron coupled to anharmonic phonons: Quantum-classical simulations and comparison of approximations
J. H. Fetherolf, P. Shih, and T. C. Berkelbach, Phys. Rev. B 107, 064304 (2023)
Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy
M. S. Chen, J. Lee, H.-Z. Ye, T. C. Berkelbach, D. R. Reichman, T. E. Markland, J. Chem. Theory Comput. 19, 4510 (2023)
Excitons and Their Fine Structure in Lead Halide Perovskite Nanocrystals from Atomistic GW/BSE Calculations
G. Biffi*, Y. Cho*, R. Krahne, and T. C. Berkelbach, J. Phys. Chem. C 127, 1891 (2023)
Electric fields drive bond homolysis
B. Zhang*, C. Schaack*, C. R. Prindle, E. A. Vo, M. Aziz, M. L. Steigerwald, T. C. Berkelbach, C. Nuckolls, L. Venkataraman, Chem. Sci. 14, 1769 (2023)
featured in Chemistry World
Anisotropically Fused Clusters Form a 2D Superatomic Sheet Exhibiting Polarized Light Emission
T. Handa*, P. Shih*, C. S. Koay*, C. Nuckolls, X. Roy, T. C. Berkelbach, and X. Y. Zhu, J. Phys. Chem. C 127, 1519 (2023)
Full Configuration Interaction Excited-State Energies in Large Active Spaces from Randomized Subspace Iteration
S. M. Greene, R. J. Webber, J. E. T. Smith, J. Weare, and T. C. Berkelbach, J. Chem. Theory Comput. 18, 7218 (2022)
Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2
T. Goldzak*, X. Wang*, H.-Z. Ye, and T. C. Berkelbach, J. Chem. Phys. 157, 174112 (2022)
selected as an Editor's Pick
Anharmonic lattice dynamics from vibrational dynamical mean-field theory
P. Shih and T. C. Berkelbach, Phys. Rev. B 106, 144307 (2022)
Approximating Matrix Eigenvalues by Subspace Iteration with Repeated Random Sparsification
S. M. Greene, R. J. Webber, T. C. Berkelbach, and J. Weare, SIAM J. Sci. Comput. 44, A3067 (2022)
Normal state of attractive Fermi gases from coupled-cluster theory
J. M. Callahan, J. Sous, and T. C. Berkelbach, Phys. Rev. A 106, 033303 (2022)
Interfacial electric fields catalyze Ullmann coupling reactions on gold surfaces
I. Stone*, R. L. Starr*, N. M. Hoffmann†, X. Wang†, A. M. Evans, C. Nuckolls, T. H. Lambert, M. L. Steigerwald, T. C. Berkelbach, X. Roy, and L. Venkataraman, Chem. Sci., 13, 10798 (2022)
Integral-Direct Hartree-Fock and Møller-Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal
S. J. Bintrim, T. C. Berkelbach, and H.-Z. Ye, J. Chem. Theory Comput. 18, 5374 (2022)
Ground-State Properties of Metallic Solids from Ab Initio Coupled-Cluster Theory
V. A. Neufeld, H.-Z. Ye, and T. C. Berkelbach, J. Phys. Chem. Lett. 13, 7497 (2022)
Linear Free Energy Relationships in Electrostatic Catalysis
N. M. Hoffmann*, X. Wang*, and T. C. Berkelbach, ACS Catal. 12, 8237 (2022)
Simplified GW/BSE Approach for Charged and Neutral Excitation Energies of Large Molecules and Nanomaterials
Y. Cho, S. J. Bintrim, and T. C. Berkelbach, J. Chem. Theory Comput., 18, 3438 (2022)
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Dark-Exciton Driven Energy Funneling into Dielectric Inhomogeneities in Two-Dimensional Semiconductors
H. Su, D. Xu, S.-W. Cheng, B. Li, S. Liu, K. Watanabe, T. Taniguchi, T. C. Berkelbach, J. Hone, M. Delor, Nano Lett. 22, 2843 (2022)
Correlation-Consistent Gaussian Basis Sets for Solids Made Simple
H.-Z. Ye and T. C. Berkelbach, J. Chem. Theory Comput. 18, 1595 (2022)
Full-frequency dynamical Bethe-Salpeter equation without frequency and a study of double excitations
S. J. Bintrim and T. C. Berkelbach, J. Chem. Phys. 156, 044114 (2022)
Tunable Cr4+ Molecular Color Centers
D. W. Laorenza, A. Kairalapova, S. L. Bayliss, T. Goldzak, S. M. Greene, L. R. Weiss, P. Deb, P. J. Mintun, K. A. Collins, D. D. Awschalom, T. C. Berkelbach, and D. E. Freedman, J. Am. Chem. Soc. 143, 21350 (2021)
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Absorption Spectra of Solids from Periodic Equation-of-Motion Coupled-Cluster Theory
X. Wang and T. C. Berkelbach, J. Chem. Theory Comput. 17, 6387 (2021)
Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions
H.-Z. Ye and T. C. Berkelbach, J. Chem. Phys. 155, 124106 (2021)
Improving MP2 band gaps with low-scaling approximations to EOM-CCSD
M. F. Lange and T. C. Berkelbach, J. Chem. Phys. 155, 081101 (2021)
selected as an Editor's Pick
Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches
J. M. Callahan, M. F. Lange, and T. C. Berkelbach, J. Chem. Phys. 154, 211105 (2021)
Simulations of Trions and Biexcitons in Layered Hybrid Organic-Inorganic Lead Halide Perovskites
Y. Cho, S. M. Greene, and T. C. Berkelbach, Phys. Rev. Lett. 126, 216402 (2021)
Fast periodic Gaussian density fitting by range separation
H.-Z. Ye and T. C. Berkelbach, J. Chem. Phys. 154, 131104 (2021)
Vibrational heat-bath configuration interaction
J. H. Fetherolf and T. C. Berkelbach, J. Chem. Phys. 154, 074104 (2021)
Full-frequency GW without frequency
S. J. Bintrim and T. C. Berkelbach, J. Chem. Phys. 154, 041101 (2021)
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science
B. T. G. Lau, G. Knizia, and T. C. Berkelbach, J. Phys. Chem. Lett. 12, 1104 (2021)
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Polytypism, Anisotropic Transport, and Weyl Nodes in the van der Waals Metal TaFeTe4
R. A. Wiscons, Y. Cho, S. Y. Han, A. H. Dismukes, E. Meirzadeh, C. Nuckolls, T. C. Berkelbach, X. Roy, J. Am. Chem. Soc. 143, 109 (2021)
Active space approaches combining coupled-cluster and perturbation theory for ground states and excited states
M. F. Lange and T. C. Berkelbach, Mol. Phys. e1808726 (2020)
Improved Fast Randomized Iteration Approach to Full Configuration Interaction
S. M. Greene, R. J. Webber, J. Weare, and T. C. Berkelbach, J. Chem. Theory Comput. 16, 5572 (2020)
Recent developments in the PySCF program package
Q. Sun, et al., J. Chem. Phys. 153, 024109 (2020)
A unification of the Holstein polaron and dynamic disorder pictures of charge transport in organic semiconductors
J. H. Fetherolf, D. Golez, and T. C. Berkelbach, Phys. Rev. X 10, 021062 (2020)
Quantum plasmons and intraband excitons in doped nanoparticles: Insights from quantum chemistry
B. T. G. Lau and T. C. Berkelbach, J. Chem. Phys. 152, 224704 (2020)
Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory
X. Wang and T. C. Berkelbach, J. Chem. Theory Comput. 16, 3095 (2020)
Ab Initio Linear and Pump-Probe Spectroscopy of Excitons in Molecular Crystals
A. M. Lewis and T. C. Berkelbach, J. Phys. Chem. Lett. 11, 2241 (2020)
Special topic on dynamics of open quantum systems
T. C. Berkelbach and M. Thoss, J. Chem. Phys. 152, 020401 (2020)
Optical Properties of Layered Hybrid Organic-Inorganic Halide Perovskites: A Tight-Binding GW-BSE Study
Y. Cho and T. C. Berkelbach, J. Phys. Chem. Lett. 10, 6189 (2019)
Coupled-cluster impurity solvers for dynamical mean-field theory
T. Zhu, C. A. Jimenez-Hoyos, J. McClain, T. C. Berkelbach, and G. K.-L. Chan, Phys. Rev. B 100, 115154 (2019)
Large Band Edge Tunability in Colloidal Nanoplatelets
Q. Zhou, Y. Cho, S. Yang, E. A. Weiss, T. C. Berkelbach, and P. Darancet, Nano Lett. 19, 7124 (2019)
Dielectric disorder in two-dimensional materials
A. Raja, L. Waldecker, J. Zipfel, Y. Cho, S. Brem, J. D. Ziegler, M. Kulig, T. Taniguchi, K. Watanabe, E, Malic, T. F. Heinz, T. C. Berkelbach, and A. Chernikov, Nature Nanotechnol. 14, 832 (2019)
Beyond Walkers in Stochastic Quantum Chemistry: Reducing Error using Fast Randomized Iteration
S. M. Greene, R. J. Webber, J. Weare, and T. C. Berkelbach, J. Chem. Theory Comput. 15, 4834 (2019)
Many-body simulation of two-dimensional electronic spectroscopy of excitons and trions in monolayer transition-metal dichalcogenides
R. Tempelaar and T. C. Berkelbach, Nature Comm. 10, 3419 (2019)
Ab Initio Lifetime and Concomitant Double-Excitation Character of Plasmons at Metallic Densities
A. M. Lewis and T. C. Berkelbach, Phys. Rev. Lett. 122, 226402 (2019)
Vertex Corrections to the Polarizability Do Not Improve the GW Approximation for the Ionization Potential of Molecules
A. M. Lewis and T. C. Berkelbach, J. Chem. Theory Comput. 15, 2925 (2019)
Random-phase approximation excitation energies from approximate equation-of-motion coupled-cluster doubles
T. C. Berkelbach, J. Chem. Phys. 149, 041103 (2018)
selected as an Editor's Pick and 2018 Editors' Choice
On the Relation between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation
M. F. Lange and T. C. Berkelbach, J. Chem. Theory. Comput. 14, 4224 (2018)
Environmentally sensitive theory of electronic and optical transitions in atomically thin semiconductors
Y. Cho and T. C. Berkelbach, Phys. Rev. B 97, 041409(R) (2018)
selected as an Editors' Suggestion
PySCF: the Python-based simulations of chemistry framework
Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. D. McClain, E. R. Sayfutyarova, S. Sharma, S. Wouters, and G. K.-L. Chan, WIREs Comput. Mol. Sci. 8, e1340 (2018)
Linear and nonlinear spectroscopy from quantum master equations
J. H. Fetherolf and T. C. Berkelbach, J. Chem. Phys. 147, 244109 (2017)
Optical and Excitonic Properties of Atomically Thin Transition-Metal Dichalcogenides
T. C. Berkelbach and D. R. Reichman, Ann. Rev. Cond. Matt. Phys. 9, 379 (2018)
Gaussian and plane-wave mixed density fitting for periodic systems
Q. Sun, T. C. Berkelbach, J. McClain, and G. K.-L. Chan, J. Chem. Phys. 147, 164119 (2017)
Electronic Structure and Dynamics of Singlet Fission in Organic Molecules and Crystals
T. C. Berkelbach, Adv. Chem. Phys. 162, 1 (2017)
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 A. Chernikov, 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)
