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Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
Yu Hsuan Liang, Xing Zhang, Garnet Kin-Lic Chan +2
We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With opti…
Diabatic states of charge transfer with constrained charge equilibration
Sohang Kundu, Hong-Zhou Ye, Timothy C. Berkelbach
Charge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabati…
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation
Dipti Jasrasaria, Arkajit Mandal, David R. Reichman +1
In this work we investigate anharmonic vibrational polaritons formed due to strong light-matter interactions in an optical cavity between radiation modes and anharmonic vibrations…
Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates
Dipti Jasrasaria, Timothy C. Berkelbach
Type-I clathrate solids have attracted significant interest due to their ultralow thermal conductivities and subsequent promise for thermoelectric applications, yet the mechanisms…
Periodic Local Coupled-Cluster Theory for Insulators and Metals
Hong-Zhou Ye, Timothy C. Berkelbach
We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local…
Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics
Xing Zhang, Chenghan Li, Hong-Zhou Ye +2
In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNOCC) method within the automatic differentiation framework of the PySCFAD…