相关论文: DFT Calculations as a Tool to Analyse Quadrupole S…

Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen ligands. The calculated charge densities have been analyzed in…

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…

An accurate description of the two-electron density, crucial for magnetic coupling in spin systems, provides in general a major challenge for density functional theory calculations. It affects, e.g., the calculated zero-field splitting…

DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…

The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…

Density functional theory (DFT) including van der Waals weak interaction in conjunction with the so called rotational invariant DFT+U, where $U$ is the Hubbard interaction of the iron site, is used to show that the fluorinated spin…

We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…

Octahedral Fe$^{2+}$ molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an…

Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…

We present systematic quantitative description of the magnetoconductance of the split-gate quantum wires. Accounting for the exchange and correlation interactions within the spin density function theory (DFT) leads to the lifting of the…

Ab initio computations within the density functional theory are reported for the spin cross-over complex, [Fe(btz)$_{2}$(NCS)$_{2}$], where 3d$^6$ Fe$^{II}$ is characterized by High Spin (HS t$_{2g}^4$, e$_g^2$) and Low Spin (LS t$_{2g}^6$,…

A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…

Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…

Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…

We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…

Iron complexes with a suitable ligand field undergo spin-crossover (SCO), which can be induced reversibly by temperature, pressure or even light. Therefore, these compounds are highly interesting candidates for optical information storage,…

The superconducting pyrochlore oxide Cd2Re2O7 shows a structural transition with inversion symmetry breaking (ISB) at Ts1 = 200 K. A recent theory [L. Fu, Phys. Rev. Lett. 115, 026401 (2015)] suggests that the origin is an electronic…

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…

We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…

In this paper, we investigate CoFeCrAl alloy by means of various experimental techniques and ab-initio calculations to look for half-metallic nature. The alloy is found to exist in the cubic Heusler structure, with presence of B2 ordering.…