We present the development and implementation of relativistic coupled cluster linear
response theory (CC-LR), which allows the determination of molecular properties arising …

Pair atomic density fitting (PADF) has been identified as a promising strategy to reduce the
scaling with system size of quantum chemical methods for the calculation of the correlation …

With the growing reliance of modern supercomputers on accelerator-based architecture
such a graphics processing units (GPUs), the development and optimization of electronic …

In this work, we benchmark several Python routines for time and memory requirements to
identify the optimal choice of the tensor contraction operations available. We scrutinize how …

A Cholesky decomposition (CD)-based implementation of relativistic two-component
coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two …

We have implemented noniterative triples corrections to the energy from coupled-cluster
with single and double excitations (CCSD) within the 1-electron exact two-component …

We present the theory and the implementation of a low-cost four-component relativistic
equation of motion coupled cluster method for ionized states based on frozen natural …

We present a novel technique to probe electroweak nuclear properties by measuring parity
violation (PV) in single molecular ions in a Penning trap. The trap's strong magnetic field …

We present the theory, implementation, and benchmark results for a frozen natural spinors
based reduced cost four-component relativistic coupled cluster method. The natural spinors …

We present a relativistic equation-of-motion coupled-cluster with single and double
excitation formalism within the exact two-component framework (X2C-EOM-CCSD), where …