Projected site-occupation embedding theory

Site Occupation Reversal in the Fe-Crσ Phase

Site occupation in the Cr-Ru and Cr-Os phases

The site occupation in the Cr-Ru and Cr-Os phases is computed as a function of temperature. Generally, in phases the larger atoms occupy the sites with larger coordinations numbers, as can be explained on the basis of atomic-size and electronic structure. However, for Cr2Ru and Cr2Os the atomic-size argument predicts that Ru and Os occupy the sites with larger coordination numbers, whereas the ...

Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory.

We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett.2012, 109, 186404] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such fragments are open systems and strongly coupled to their environment (e.g., by covalent bonds). In DMET, empirical approaches to strong coupling, such as link ...

Five years of density matrix embedding theory

Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss both the ground-state and response theory formulations of DMET, and review several applications. In addition, a proof is given that the local density of sta...

Chaos Theory, Optimal Embedding and Evolutionary Algorithms

ABSTRACT: Constructing models from time series with non-trivial dynamics is a diÆcult problem. The classical approach is to build a model from rst principles and use it to forecast on the basis of the initial conditions. Unfortunately, this is not always possible. For example, in uid dynamics a perfect model in the form of the Navier-Stokes equations exists, but initial conditions are diÆcult t...