Emergence of competing electronic states from non-integer nuclear charges

Emergence of competing electronic states from non-integer nuclear charges

Blog Article

Abstract Understanding many-electron phenomena with competing near-degenerate electronic states is of fundamental importance 5 Piece Full Bookcase Bedroom to chemistry and condensed matter physics.One of the most significant challenges for exploring such many-electron phenomena is the necessity for large system sizes in order to realize competing states, far beyond those practical for first-principles methods.Here, we show how allowing non-integer nuclear charges expands the space of computationally tractable electron systems that host competing electronic states.

The emergence of competing electronic states from non-integer nuclear charges is exemplified in the simple 2-electron H2 molecule and used to examine the microscopic structure of doped Purse Charm quasi-1D cuprate chains, showing how non-integer nuclear charges can open a window for first-principles calculations of difficult many-electron phenomena.