Timothy C Berkelbach

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 31

Top Topics

Molecular Dynamics

Perovskite Solar Cells

Machine Learning

Transition Metal

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

The Journal of chemical physics

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Hong-Zhou Ye, Timothy C Berkelbach
Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory. Faraday discussions (2024)
Sohang Kundu, Timothy C Berkelbach
Reaction Rate Theory for Electric Field Catalysis in Solution. Journal of the American Chemical Society (2024)
Sibali Debnath, Verena A Neufeld, Leif D Jacobson, Benjamin Rudshteyn, John L Weber, Timothy C Berkelbach, Richard A Friesner
Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations. The journal of physical chemistry. A (2023)
Jo Sony Kurian, Hong-Zhou Ye, Ankit Mahajan, Timothy C Berkelbach, Sandeep Sharma
Toward Linear Scaling Auxiliary-Field Quantum Monte Carlo with Local Natural Orbitals. Journal of chemical theory and computation (2023)
Sae Young Han, Evan J Telford, Asish K Kundu, Sylvia J Bintrim, Simon Turkel, Ren A Wiscons, Amirali Zangiabadi, Eun-Sang Choi, Tai-De Li, Michael L Steigerwald, Timothy C Berkelbach, Abhay N Pasupathy, Cory R Dean, Colin P Nuckolls, Xavier Roy
Interplay between Local Moment and Itinerant Magnetism in the Layered Metallic Antiferromagnet TaFe 1.14 Te 3 . Nano letters (2023)
Jo Sony Kurian, Hong-Zhou Ye, Ankit Mahajan, Timothy C Berkelbach, Sandeep Sharma
Toward Linear Scaling Auxiliary-Field Quantum Monte Carlo with Local Natural Orbitals. Journal of chemical theory and computation 20 (1) (2023)
Michael S Chen, Joonho Lee, Hong-Zhou Ye, Timothy C Berkelbach, David R Reichman, Thomas E Markland
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 (2023)
Yu Hsuan Liang, Hong-Zhou Ye, Timothy C Berkelbach
Can Spin-Component Scaled MP2 Achieve kJ/mol Accuracy for Cohesive Energies of Molecular Crystals? The journal of physical chemistry letters (2023)
Jakhangirkhodja A Tulyagankhodjaev, Petra Shih, Jessica Yu, Jake C Russell, Daniel G Chica, Michelle E Reynoso, Haowen Su, Athena C Stenor, Xavier Roy, Timothy C Berkelbach, Milan Delor
Room-temperature wavelike exciton transport in a van der Waals superatomic semiconductor. Science (New York, N.Y.) 382 (6669) (2023)
Hong-Zhou Ye, Timothy C Berkelbach
Correlation-Consistent Gaussian Basis Sets for Solids Made Simple. Journal of chemical theory and computation 18 (3) (2022)
Sylvia J Bintrim, Timothy C Berkelbach, Hong-Zhou Ye
Integral-Direct Hartree-Fock and Møller-Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal. Journal of chemical theory and computation 18 (9) (2022)
Yeongsu Cho, Sylvia J Bintrim, Timothy C Berkelbach
Simplified GW/BSE Approach for Charged and Neutral Excitation Energies of Large Molecules and Nanomaterials. Journal of chemical theory and computation 18 (6) (2022)
Verena A Neufeld, Hong-Zhou Ye, Timothy C Berkelbach
Ground-State Properties of Metallic Solids from Ab Initio Coupled-Cluster Theory. The journal of physical chemistry letters 13 (32) (2022)
Samuel M Greene, Robert J Webber, James E T Smith, Jonathan Weare, Timothy C Berkelbach
Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification. Journal of chemical theory and computation (2022)
Xiao Wang, Timothy C Berkelbach
Absorption Spectra of Solids from Periodic Equation-of-Motion Coupled-Cluster Theory. Journal of chemical theory and computation 17 (10) (2021)
Bryan T G Lau, Gerald Knizia, Timothy C Berkelbach
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science. The journal of physical chemistry letters 12 (3) (2021)
Daniel William Laorenza, Arailym Kairalapova, Sam L Bayliss, Tamar Goldzak, Samuel M Greene, Leah R Weiss, Pratiti Deb, Peter J Mintun, Kelsey A Collins, David D Awschalom, Timothy C Berkelbach, Danna E Freedman
Tunable Cr4+ Molecular Color Centers. Journal of the American Chemical Society (2021)
Alan M Lewis, Timothy C Berkelbach
Ab Initio Linear and Pump-Probe Spectroscopy of Excitons in Molecular Crystals. The journal of physical chemistry letters 11 (6) (2020)
Ren A Wiscons, Yeongsu Cho, Sae Young Han, Avalon H Dismukes, Elena Meirzadeh, Colin P Nuckolls, Timothy C Berkelbach, Xavier Roy
Polytypism, Anisotropic Transport, and Weyl Nodes in the van der Waals Metal TaFeTe4. Journal of the American Chemical Society 143 (1) (2020)
Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S Blunt, Nikolay A Bogdanov, George H Booth, Jia Chen, Zhi-Hao Cui, Janus J Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R Hermes, Kevin J Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D McClain, Mario Motta, Bastien Mussard, Hung Q Pham, Artem Pulkin, Wirawan Purwanto, Paul J Robinson, Enrico Ronca, Elvira R Sayfutyarova, Maximilian Scheurer, Henry F Schurkus, James E T Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K Wagner, Xiao Wang, Alec F White, James Daniel Whitfield, Mark J Williamson, Sebastian Wouters, Jun Yang, Jason M Yu, Tianyu Zhu, Timothy C Berkelbach, Sandeep Sharma, Alexander Yu Sokolov, Garnet Kin-Lic Chan
Recent developments in the PySCF program package. The Journal of chemical physics 153 (2) (2020)
Samuel M Greene, Robert J Webber, Jonathan Weare, Timothy C Berkelbach
Improved Fast Randomized Iteration Approach to Full Configuration Interaction. Journal of chemical theory and computation 16 (9) (2020)
Xiao Wang, Timothy C Berkelbach
Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory. Journal of chemical theory and computation 16 (5) (2020)
Timothy C Berkelbach, Michael Thoss
Special topic on dynamics of open quantum systems. The Journal of chemical physics 152 (2) (2020)
Samuel M Greene, Robert J Webber, Jonathan Weare, Timothy C Berkelbach
Beyond Walkers in Stochastic Quantum Chemistry: Reducing Error Using Fast Randomized Iteration. Journal of chemical theory and computation 15 (9) (2019)
Alan M Lewis, Timothy C Berkelbach
Vertex Corrections to the Polarizability Do Not Improve the GW Approximation for the Ionization Potential of Molecules. Journal of chemical theory and computation 15 (5) (2019)
Yeongsu Cho, Timothy C Berkelbach
Optical Properties of Layered Hybrid Organic-Inorganic Halide Perovskites: A Tight-Binding GW-BSE Study. The journal of physical chemistry letters 10 (20) (2019)
Jonathan H Fetherolf, Timothy C Berkelbach
Linear and nonlinear spectroscopy from quantum master equations. The Journal of chemical physics 147 (24) (2018)
Timothy C Berkelbach
Communication: Random-phase approximation excitation energies from approximate equation-of-motion coupled-cluster doubles. The Journal of chemical physics 149 (4) (2018)
Malte F Lange, Timothy C Berkelbach
On the Relation between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation. Journal of chemical theory and computation 14 (8) (2018)
Qiming Sun, Timothy C Berkelbach, James D McClain, Garnet Kin-Lic Chan
Gaussian and plane-wave mixed density fitting for periodic systems. The Journal of chemical physics 147 (16) (2018)
James McClain, Qiming Sun, Garnet Kin-Lic Chan, Timothy C Berkelbach
Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids. Journal of chemical theory and computation 13 (3) (2017)