Plutonium complexes in water: new approach to ab initio modeling

Ab initio theory and modeling of water.

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van ...

Ab-initio Gutzwiller method: first application to Plutonium

Using a density matrix approach to Gutzwiller method, we present a formalism to treat ab-initio multiband Tight-Binding Hamiltonians including local Coulomb interaction in a solid, like, for e.g., the degenerate Hubbard model. We first derive the main results of our method: starting from the density matrix of the non-interacting state, we build a multi-configurational variational wave function....

Novel Algebraic Approach to Ab Initio Calculation

This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent, matrix-based formulation of generalized density functional theories which reduces the development, implementation, and dissemination of new ab initio techniques to th...

Modeling Disordered Materials with a High Throughput ab-initio Approach

Predicting material properties of disordered systems remains a long-standing and formidable challenge in rational materials design. To address this issue, we introduce an automated software framework capable of modeling partial occupation within disordered materials using a high-throughput (HT) first principles approach. At the heart of the approach is the construction of supercells containing ...

Correction to "Ab Initio Molecular Dynamics Approach to Quantitative Description of Ion Pairing in Water".