Reprinted from publication between the middle of the 20th century and the early 21st, 113 technical papers look at quantum electron crystals, nuclear structure factor and pair potentials in some sp liquid metals, electron correlation
functions in liquid metals, Thomas-Fermi semiclassical approximations, transcending Thomas-Fermi theory, and local and non-local applications of one-body potential theory.
Strong electron correlation
and the source of enhanced thermopower
studies by means of local-scaling transformation and electron-pair density functions.
MCSCF properly accounts for nondynamic electron correlation
, while MCQDPT optimizations ensure adequate treatment of both nondynamic and dynamic electron correlation
, which was essential for these systems.
He is interested in the development and use of accurate Gaussian basis sets and proper correlating functions for the evaluation of the electron correlation
energy in molecules and for studies of molecular properties.
By combining them with our experience in UHV technology and target preparation in a new beamline to be created in the framework of this project, we aim at investigating charge migration and transport in supramolecular assemblies, ultrafast electron dynamics in photocatalysis and dynamics of electron correlation
in high-TC superconductors.
These 12 papers address methods and approaches for these specific applications and for the reduction of computing cost in general, with topics including explicitly correlated basis functions for large molecules, Hartree-Fock-Wigner calculations in a two-electron-density functional theory, the spin-flip method, economic descriptions of electron correlation
, multilevel methods for thermochemistry and thermochemical kinetics, and the equilibrium structure of the silicon timer.
CHAPTER 18: ENTANGLEMENT, ELECTRON CORRELATION
, AND DENSITY MATRICES
The proposed material systems provide a new arena to explore diverse condensed matter phenomena such as electron correlation
, electron-phonon coupling and superconductivity.
Other articles cover natural orbital functional theory, geminal functional theory, linear inequalities for diagonal elements of density matrices, parameterization of the 2-RDM and entanglement, electron correlation
and density matrices.
The development of appropriate models for the description of the effects of electron correlation
and of relativity are key components of the analysis.
Investigation of 4d materials, proposed here, provides new challenges and opportunities they share some common features with 3d systems which stem from electron correlations
, but have in addition subtle sensitivity of the electronic states to the lattice structure, effective dimensionality and, most importantly, to relativistic effects due to stronger spin-orbit coupling.