Related papers: Combining Density Functional Theory and Green's Fu…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
A hybrid Kohn-Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at mean-field computational cost. This approach…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
A new model is presented for simulating coherent synchrotron radiation (CSR) in one dimension. The method is based on convolving an integrated Green function (IGF) with the longitudinal charge density. Since it is based on an IGF, the…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
We show that the single-particle Green's functions used in many body theory have an elegant description in the form of hyperfunctions. We summarize the necessary hyperfunction concepts. We show that the analytical properties and the…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
We develop a theory for the nonequilibrium coherent transport through a mesoscopic region, based on the nonequilibrium Green function technique. The theory requires the weak coupling between the central mesoscopic region and the multiple…
This introduction to Green's functions is based on their role as kernels of differential equations. The procedures to construct solutions to a differential equation with an external source or with an inhomogeneity term are put together to…
We have developed an approach to calculate the single-particle Green function of a one-dimensional many-body system in the strongly localized limit at zero temperature. Our approach, based on the locator expansion, sums the contributions of…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
The Green's function method has applications in several fields in Physics, from classical differential equations to quantum many-body problems. In the quantum context, Green's functions are correlation functions, from which it is possible…
Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…
Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean-field theory require choices, including selection of variable (charge vs spin density) for the…
The quantum dynamics of correlated fermionic or bosonic many-body systems following external excitation can be successfully studied using nonequilibrium Green functions (NEGF) or reduced density matrix methods. Approximations are introduced…
Using a path integral approach and bosonization, we calculate the low energy asymptotics of the one particle Green's function for a ``magnetically incoherent'' one dimensional strongly interacting electron gas at temperatures much greater…
In this work, we present a nonlocal expansion scheme to study correlated electron systems aiming at a better description of its spatial fluctuations at all length scales. Taking the nonlocal coupling as a perturbation to the local degrees…