Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
Y. H. Liang, X. Zhang, G. K.-L. Chan, T. C. Berkelbach, and H.-Z. Ye, arXiv:2411.07352

Diabatic states of charge transfer with constrained charge equilibration
S. Kundu, H.-Z. Ye, and T. C. Berkelbach, arXiv:2411.04807

Simulating anharmonic vibrational polaritons beyond the long wavelength approximation
D. Jasrasaria, A. Mandal, D. R. Reichman, and T. C. Berkelbach, arXiv:2409.07992

Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates
D. Jasrasaria and T. C. Berkelbach, arXiv:2409.08242

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

Periodic Local Coupled-Cluster Theory for Insulators and Metals
H.-Z. Ye and T. C. Berkelbach, J. Chem. Theory Comput. 20, 8948 (2024)

Reaction Rate Theory for Electric Field Catalysis in Solution
S. Kundu and T. C. Berkelbach, J. Am. Chem. Soc. 146, 26041 (2024)

Nonperturbative simulation of anharmonic rattler dynamics in type-I clathrates with vibrational dynamical mean-field theory
D. Jasrasaria and T. C. Berkelbach, Phys. Rev. B 110, 064312 (2024)

Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics
X. Zhang, C. Li, H.-Z. Ye, T. C. Berkelbach, and G. K.-L. Chan, J. Chem. Phys. 161, 014109 (2024)

Theory of acoustic polarons in the two-dimensional SSH model applied to the layered superatomic semiconductor Re₆Se₈Cl₂
P. Shih and T. C. Berkelbach, J. Chem. Phys. 160, 204705 (2024)

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. 254, 628 (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 TaFe_1.14Te₃
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)
featured on the cover

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)
featured on the cover

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)
featured on the cover

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)