Embedded Mean-Field Theory

Embedded mean-field theory.

We introduce embedded mean-field theory (EMFT), an approach that flexibly allows for the embedding of one mean-field theory in another without the need to specify or fix the number of particles in each subsystem. EMFT is simple, is well-defined without recourse to parameters, and inherits the simple gradient theory of the parent mean-field theories. In this paper, we report extensive benchmarki...

Embedded Mean-Field Theory with Block-Orthogonalized Partitioning.

Embedded mean-field theory (EMFT) provides a simple, flexible framework for describing subsystems at different levels of mean-field theory. Subsystems are defined by partitioning a one-particle basis set, with a natural choice being the atomic orbital (AO) basis. Although generally well behaved, EMFT with AO partitioning can exhibit unphysical collapse of the self-consistent solution. To avoid ...

Linear-Response Time-Dependent Embedded Mean-Field Theory.

We present a time-dependent (TD) linear-response description of excited electronic states within the framework of embedded mean-field theory (EMFT). TD-EMFT allows for subsystems to be described at different mean-field levels of theory, enabling straightforward treatment of excited states and transition properties. We provide benchmark demonstrations of TD-EMFT for both local and nonlocal excit...

Dynamical mean-field theory

Mean-field theory for C70.

Orientational ordering transitions in C70 are studied by constructing a Landau free energy in terms of order parameters describing long-range orientational order. This theory predicts that the transition from the orientationally disordered state into a partially ordered state, where the long axes of the molecules are parallel to one another, is discontinuous with an elastic distortion. Order pa...