52 citations · 110 across the 6 of their papers we have counts for
7 papers
Relativistic Two-component Double Ionization Potential Equation-of-Motion Coupled Cluster with the Dirac--Coulomb--Breit Hamiltonian
Run R. Li, Stephen H. Yuwono, Marcus D. Liebenthal +3
We have implemented relativistic formulations of DIP-EOMCCSD and DIP-EOMCCSDT within the 1eX2C and DC-, DCG-, and DCB-X2C frameworks. Direct comparisons against full 4c-DIP-EOMCCSD…
Automated Quantum Chemistry Code Generation with the pq Package
Marcus D. Liebenthal, Stephen H. Yuwono, Lauren N. Koulias +3
This article summarizes recent updates to the pq package, which is a C++ accelerated Python library for generating equations and computer code corresponding to singly-ref…
The orientation dependence of cavity-modified chemistry
Marcus D. Liebenthal, A. Eugene DePrince
Recent theoretical studies have explored how ultra-strong light--matter coupling can be used as a handle to control chemical transformations. {\em Ab initio} cavity quantum electro…
Assessing the Effects of Orbital Relaxation and the Coherent-State Transformation in Quantum Electrodynamics Density Functional and Coupled-Cluster Theories
Marcus D. Liebenthal, Nam Vu, A. Eugene DePrince
Cavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to mod…
Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment
Marcus D. Liebenthal, Nam Vu, A. Eugene DePrince
The electron attachment variant of equation-of-motion coupled-cluster theory (EOM-EA-CC) is generalized to the case of strong light-matter coupling within the framework of cavity q…
Challenges for variational reduced-density-matrix theory with three-particle N-representability conditions
Run R. Li, Marcus D. Liebenthal, A. Eugene DePrince
The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron s…
Global hybrid multiconfiguration pair-density functional theory
Mohammad Mostafanejad, Marcus Dante Liebenthal, A. Eugene DePrince
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear…