Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory

Finite-temperature magnetism of transition metals: an ab initio dynamical mean-field theory.

We present an ab initio quantum theory of the finite-temperature magnetism of iron and nickel. A recently developed technique which combines dynamical mean-field theory with realistic electronic structure methods successfully describes the many-body features of the one electron spectra and the observed magnetic moments below and above the Curie temperature.

Dynamical mean-field theory for quantum chemistry.

The dynamical mean-field concept of approximating an unsolvable many-body problem in terms of the solution of an auxiliary quantum impurity problem, introduced to study bulk materials with a continuous energy spectrum, is here extended to molecules, i.e., finite systems with a discrete energy spectrum. The application to small clusters of hydrogen atoms yields ground state energies which are co...

AB INITIO QUANTUM CHEMICAL STUDIES IN CTAB

Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One of the QAC is cetyl trimethyl ammonium bromide (CTAB) that appears to rapture the cell membrane. The primary site of action of CTAB has been suggested to be the lipid components...

Ab Initio Hamiltonian Approach to Light-Front Quantum Field Theory

Cellular dynamical mean-field theory of the periodic Anderson model

We develop a cluster dynamical mean-field theory of the periodic Anderson model in three dimensions, taking a cluster of two sites as a basic reference frame. The mean-field theory displays the basic features of the Doniach phase diagram: a paramagnetic Fermi liquid state, an antiferromagnetic state, and a transition between them. In contrast with spin-density wave theories, the transition is a...