Electronic structure theory in periodic systems underpins our understanding of materials by solving the quantum many-electron problem in an infinite lattice. By applying Bloch’s theorem to ...

Explicitly correlated electronic structure theory encompasses a family of methods that introduce direct dependence on the inter-electronic distance into the ansatz or the Hamiltonian to accelerate ...

Scientists have decoded the electronic structure of water, opening up new perspectives for technological and environmental applications. There is no doubt that water is significant. Without it, life ...

An international collaborative research group has developed a new computational method to visualize the electronic states of ...

Obtaining a solution to the many-electron Schrödinger equation stands as one of the grand challenges in chemistry and physics. Highly accurate solutions are achievable for relatively small systems ...

A new computational method extracts electronic band structures from finite, imperfect, and curved nanomaterials, linking nano ...

There is no doubt that water is significant. Without it, life would never have begun, let alone continue today—not to mention its role in the environment itself, with oceans covering over 70% of Earth ...