The orientation dependence of cavity-modified chemistry.

Recent theoretical studies have explored how ultra-strong light-matter coupling can be used as a handle to control chemical transformations. Ab initio cavity quantum electrodynamics calculations demonstrate that large changes to reaction energies or barrier heights can be realized by coupling electronic degrees of freedom to vacuum fluctuations associated with an optical cavity mode, provided that large enough coupling strengths can be achieved. In many cases, the cavity effects display a pronounced orientational dependence.

Dirac-Coulomb-Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory.

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 both scalar relativistic effects and spin-orbit coupling are variationally included at the reference level. Three different molecular mean-field treatments of relativistic corrections, including the one-electron, Dirac-Coulomb, and Dirac-Coulomb-Breit Hamiltonian, are considered in this work. Benchmark calculations include atomic excitations and fine-structure splittings arising from spin-orbit coupling.

When Institutions Harm Those Who Depend on Them: A Scoping Review of Institutional Betrayal.

The term institutional betrayal (Smith and Freyd, 2014) builds on the conceptual framework of betrayal trauma theory (see Freyd, 1996) to describe the ways that institutions (e.g., universities, workplaces) fail to take appropriate steps to prevent and/or respond appropriately to interpersonal trauma.

Single Reference Treatment of Strongly Correlated H and H Isomers with Richardson-Gaudin States.

Richardson-Gaudin (RG) states are employed as a variational wave function ansatz for strongly correlated isomers of H and H. In each case, a single RG state describes the seniority-zero sector quite well. Simple natural orbital functionals offer a cheap and reasonable approximation of the outstanding weak correlation in the seniority-zero sector, while systematic improvement is achieved by performing a configuration interaction in terms of RG states.

N-representability violations in truncated equation-of-motion coupled-cluster methods.

One-electron reduced density matrices (1RDMs) from equation-of-motion (EOM) coupled-cluster with single and double excitations (CCSD) calculations are analyzed to assess their N-representability (i.e., whether they are derivable from a physical N-electron state).