Accurate nonrelativistic ground-state energies of 3d transition metal atoms

Magnetic ground state of semiconducting transition metal trichalcogenide monolayers

Layered transition metal trichalcogenides with the chemical formula ABX3 have attracted recent interest as potential candidates for two-dimensional magnets. Using first-principles calculations within density functional theory, we investigate the magnetic ground states of monolayers of Mn-and Cr-based semiconducting trichalcogenides. We show that the second and third nearest-neighbor exchange in...

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

Lifting/lowering Hopfield models ground state energies

In our recent work [9] we looked at a class of random optimization problems that arise in the forms typically known as Hopfield models. We viewed two scenarios which we termed as the positive Hopfield form and the negative Hopfield form. For both of these scenarios we defined the binary optimization problems whose optimal values essentially emulate what would typically be known as the ground st...

Many Electron Atoms: Ionization Energies of Transition Elements

The paper introduces a theoretical model aimed to calculate the ionization energies of many electron atoms and their ions. The validity of the model, which implements the statistical formulation of the quantum uncertainty to infer a simple formula of ionization energy, has been already proven in a previous paper comparing systematically experimental and calculated values for elements with atomi...

Accurate construction of transition metal pseudopotentials

We generate a series of pseudopotentials to examine the relationship between pseudoatomic properties and solid-state results. We find that lattice constants and bulk moduli are quite sensitive to eigenvalue, total-energy difference and tail norm errors, and clear correlations emerge. These trends motivate our identification of two criteria for accurate transition metal pseudopotentials. We find...