Related papers: Development of Density-Functional Theory for Plasm…
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…
We present a first-principles approach to describe magnetic and superconducting systems and the phenomena of competition between these electronic effects. We develop a density functional theory: SpinSCDFT, by extending the Hohenberg-Kohn…
The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…
The transverse spin fluctuations are introduced to the density functional theory for superconductors (SCDFT). Paramagnons are treated within the random phase approximation and assumed to be the same for the normal and superconducting state.…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
We present the results of precise correlated-electron calculations on the monomer lattices of the organic charge-transfer solids $\kappa$-(BEDT-TTF)$_2$X for 32 and 64 molecular sites. Our calculations are for band parameters corresponding…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
Renormalization of the Coulomb interaction in layered metals results in a strongly anisotropic plasma mode with low frequencies for small components of wave vector in the in-plane direction. Interaction of electrons with this mode was found…
We show that the current-density functional theory for superconductors (sc-CDFT) can describe the magnetic-field-induced first-order phase transition of aluminum from a superconducting state to a normal state. This is accomplished by…
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is…