Related papers: Combining quantum and classical density functional…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…
Steady-state density functional theory, called i-DFT, is employed to compute spectral and transmission properties of general interacting nanoscale regions coupled to electronic reservoirs. Exchange-correlation functionals are constructed…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
We test the applicability of density functional theory (DFT) to spectral perturbations taking an example of a Cs atom surrounded by superfluid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
Recently we proposed an information entropy based method for electronic structure calculations within the density-matrix functional theory(DMFT) (Phys. Rev. Lett. 128, 013001), dubbed as $i$-DMFT. Comments have been raised regarding the…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…