DePrince Lab

We're going to take a day to do something fun in my "programming for chemists" class next week - conway's game of life!

Relativistic two-component double ionization potential equation-of-motion coupled cluster with the Dirac–Coulomb–Breit Hamiltonian We present an implementation of relativistic double ionization potential (DIP) equation-of-motion coupled cluster (EOMCC) with up to 4-hole–2-particle (4h2p) ex

Our paper on relativistic DIP-EOM-CC with up to full triple excitations has been published in J. Chem. Phys. Check it out! doi.org/10.1063/5.02...

Static Electric Dipole Polarizability and Hyperpolarizability Tensors from Mean-Field Cavity Quantum Electrodynamics Approaches First-order electric dipole response functions are implemented for cavity quantum electrodynamics (QED) generalizations of Hartree–Fock (HF) and Kohn–Sham density functional theory (DFT) in order to a...

I should post more here ... check out this recent paper from our group exploring how electric dipole polarizabilities and hyperpolarizabilities can be modified in cavity QED environments:

doi.org/10.1021/acs....

My kids have the flu. Unrelated, did you know that there are 78 episodes of Lion Guard?

Christmas came early!

First post here … DePrince group, fall 2024. Welcome, Varuna! Good bye and good luck at PNNL, Marcus!