相关论文: First-Principles Momentum-Dependent Local Ansatz W…
Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational…
The energies as a function of the magnetic field ($H$) and the pressure are studied theoretically in the tight-binding model for the two-dimensional organic conductor, $\alpha$-(BEDT-TTF)$_2$I$_3$, in which massless Dirac fermions are…
In this Letter we report the first LDA+DMFT results (method combining Local Density Approximation with Dynamical Mean-Field Theory) for spectral properties of superconductor LaFePO. Calculated {\bf k}-resolved spectral functions reproduce…
We investigate the temperature and pressure dependences of the electrical resistivity for bcc and hcp Fe using the low-order variational approximation and theoretical transport spectral functions calculated from first principles linear…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
Ferromagnetic Nickel is the most celebrated iron group metal with pronounced discrepancies between the experimental electronic properties and predictions of density functional theories. In this work, we show in detail that the recently…
The recently proposed diagrammatic expansion (DE) technique for the full Gutzwiller wave function (GWF) is applied to the Anderson lattice model (ALM). This approach allows for a systematic evaluation of the expectation values with GWF in…
First-order Fermi acceleration process at a relativistic shock wave is investigated by means of Monte Carlo simulations involving numerical integration of particle equations of motion in a turbulent magnetic field near the shock. In…
Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree-Fock and density functional…
Around discontinuous (first-order) magnetic phase transitions the strong caloric response of materials to the application of small fields is widely studied for the development of solid-state refrigeration. Typically strong magnetostructural…
In order to study the mechanism of the mass enhancement in heavy fermion compounds in the presence of magnetic field, we study the periodic Anderson model using the fluctuation exchange approximation. The resulting value of the mass…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
We study ground state and finite temperature properties of disordered heavy fermion metals by using a generalization of dynamical mean field theory which incorporates Anderson localization effects. The emergence of a non-Fermi liquid…
Applying the method of characteristics leads to wavefunctions and dynamic localization conditions for electrons on the one dimensional lattice under perpendicular time dependent electric and magnetic fields. Such conditions proceed again in…
Damping in magnetization dynamics characterizes the dissipation of magnetic energy and is essential for improving the performance of spintronics-based devices. While the damping of ferromagnets has been well studied and can be artificially…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…