Forte: A suite of advanced multireference quantum chemistry methods.

Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an overview of the capabilities of Forte, its software architecture, and examples of applications enabled by the methods it implements.

Implementation of the Projective Quantum Eigensolver on a Quantum Computer.

We study the performance of our previously proposed projective quantum eigensolver (PQE) on IBM's quantum hardware in conjunction with error mitigation techniques. For a single qubit model of H, we find that we are able to obtain energies within 4 millihartree (2.5 kcal/mol) of the exact energy along the entire potential energy curve, with the accuracy limited by both the stochastic error and the inconsistent performance of the IBM devices.

Intruder-free cumulant-truncated driven similarity renormalization group second-order multireference perturbation theory.

Accurate multireference electronic structure calculations are important for constructing potential energy surfaces. Still, even in the case of low-scaling methods, their routine use is limited by the steep growth of the computational and storage costs as the active space grows. This is primarily due to the occurrence of three- and higher-body density matrices or, equivalently, their cumulants.

Sustainable Innovation: Turning Waste into Soil Additives.

In recent years, a dynamic increase in environmental pollution with textile waste has been observed. Natural textile waste has great potential for environmental applications. This work identifies potential ways of sustainably managing natural textile waste, which is problematic waste from sheep farming or the cultivation of fibrous plants.

The Characteristics of Time-Dependent Changes of Coefficient of Permeability for Superabsorbent Polymer-Soil Mixtures.

Water uptake dynamics of superabsorbent polymers (SAP) in soil is of key importance for the optimum application of these materials in environmental engineering and agriculture, so goal of this paper is to determine time dependent values of coefficient of permeability for various SAP-soil mixtures. Retaining water in soil is a key requirement in critical zones to support plant growth. There is an urgent need for technologies that can increase soil water retention, given the increasing prevalence of droughts and scarcity of clean water as the climate changes, combined with the rising demand for food by a growing world population.