相关论文: Density functional perturbation theory for lattice…

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…

We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…

We apply our recently developed resonance perturbation theory to describe the dynamics of magnetization in paramagnetic spin systems interacting simultaneously with local and collective bosonic environments. We derive explicit expressions…

We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states.…

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…

Ferromagnetic materials exhibit anisotropy, saturation, and hysteresis. We here study the incorporation of an incremental vector hysteresis model representing such complex behavior into nonlinear magnetic field problems both, from a…

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 detailed derivation of the Gutzwiller Density Functional Theory that covers all conceivable cases of symmetries and Gutzwiller wave functions. The method is used in a study of ferromagnetic nickel where we calculate ground…

We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of…

Quantifying materials' dynamical responses to external electromagnetic fields is central to understanding their physical properties. Here we present an implementation of the density functional perturbation theory for the computation of…

This paper studies DFT models for homogeneous 2D materials in 3D space, under a constant perpendicular magnetic field. We show how to reduce the three--dimensional energy functional to a one--dimensional one, similarly as in our previous…

We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…

The theoretical treatment of homogeneous static magnetic fields in periodic systems is challenging, as the corresponding vector potential breaks the translational invariance of the Hamiltonian. Based on density operators and perturbation…

The interaction between lattice and spins is at the heart of an extremely intriguing ultrafast dynamics in magnetic materials. In this work we formulate a general non-equilibrium theory that disentangles the complex interplay between them…

We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…

Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque.…

We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…

The pseudo-fermion functional renormalization group is generalized to treat spin Hamiltonians with finite magnetic fields, enabling its application to arbitrary spin lattice models with linear and bilinear terms in the spin operators. We…

Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…