Functional density matrix formulation of quantum statistics

Quantum electronic stress: density-functional-theory formulation and physical manifestation.

The concept of quantum electronic stress (QES) is introduced and formulated within density functional theory to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal expression of QES (σ(QE)) is derived in relation to deformation potential of electronic states (Ξ) and variation of electron density (Δn), σ(QE) = ΞΔn as a qu...

New Algebraic Formulation of Density Functional Calculation

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

From Density Functional Theory to Density Matrix Functional Theory

Coupled cluster methods are considered among the most accurate tools in electronic structure theory. Nonetheless relatively limited attempt seems to have been made to extend their applicability to the description of the core-excitation phenomena that are behind largely used spectroscopic techniques like x-ray absorption spectroscopy and x-ray circular dichroism. As a first step to redeem for su...

[Article] Quantum transport theory for semiconductor nanostructures: A density-matrix formulation

Eigenvalue statistics of reduced density matrix during driving and relaxation.

We study a subsystem of an isolated one-dimensional correlated metal when it is driven by a steady electric field or when it relaxes after driving. We obtain numerically exact reduced density matrix ρ for subsystems which are sufficiently large to give significant eigenvalue statistics and spectra of log(ρ). We show that both for generic as well as for the integrable model, the statistics follo...