Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2010-12-16
Physics
Condensed Matter
Strongly Correlated Electrons
17 pages, 6 figures
Scientific paper
We investigate the dynamical mean-field theory (DMFT) from a quantum chemical perspective. Dynamical mean-field theory offers a formalism to extend quantum chemical methods for finite systems to infinite periodic problems within a local correlation approximation. In addition, quantum chemical techniques can be used to construct new ab-initio Hamiltonians and impurity solvers for DMFT. Here we explore some ways in which these things may be achieved. First, we present an informal overview of dynamical mean-field theory to connect to quantum chemical language. Next we describe an implementation of dynamical mean-field theory where we start from an ab-initio Hartree- Fock Hamiltonian that avoids double counting issues present in many applications of DMFT. We then explore the use of the configuration interaction hierarchy in DMFT as an approximate solver for the impurity problem. We also investigate some numerical issues of convergence within DMFT. Our studies are carried out in the context of the cubic hydrogen model, a simple but challenging test for correlation methods. Finally we finish with some conclusions for future directions.
Chan Garnet Kin-Lic
Zgid Dominika
No associations
LandOfFree
Dynamical mean-field theory from a quantum chemical perspective does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Dynamical mean-field theory from a quantum chemical perspective, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Dynamical mean-field theory from a quantum chemical perspective will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-219332