Related papers: Density Functional Theory for Plasmon-Assisted Sup…

The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…

The dream of room temperature superconductors has inspired intense research effort to find routes for enhancing the superconducting transition temperature (Tc). Therefore, single-layer FeSe on a SrTiO3 substrate, with its extraordinarily…

For half a century after the discovery of superconductivity, materials exploration for better superconductors proceeded without knowledge of the underlying mechanism. The 1957 BCS theory cleared that up: the superconducting state occurs due…

Systematic benchmark calculations for elemental bulks are presented to validate the accuracy of density functional theory for superconductors. We developed a method to treat the spin-orbit interaction (SOI) together with the spin…

A theory of strongly correlated electron or hole liquids with the fermion condensate is presented and applied to the consideration of quasiparticle excitations in high temperature superconductors, in their superconducting and normal states.…

Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…

We numerically investigate the Spin Density Functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding paper I. As a test system we employ a free electron…

To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

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…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…

By drilling periodic thru-holes in a suspended film, the phonon system can be modified. Being motivated by the BCS theory, the technique, so-called phonon engineering, was applied to a niobium sheet. The newly emergent high-$T_{c}$…

Understanding the roles of disorder and superconducting phase fluctuation in superconductivity has been a long-standing challenge. For example, while the phase fluctuation is expected to destroy the superconductivity of intrinsically…

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…

Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…

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…

Time-dependent density functional theory (TDDFT) within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the…

We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…

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…