相关论文: Current issues in finite-$T$ density-functional th…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

We present results of a theoretical study of a prototypical weak ferromagnet ZrZn$_2$. We use the density-functional theory (DFT)+dynamical mean-field theory (DMFT) method to study the electronic and local magnetic properties. The obtained…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…

Theoretical prediction of the thermal conductivity $\kappa$ of metal-like electron-ion systems would be greatly simplified if a convenient generalization of the Lorentz number $L_N$ for arbitrary temperatures ($T$) and densities were…

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…

Conformal Field Theories (CFTs) are special classes of quantum field theories that find applications ranging from critical phenomena to theories of quantum gravity via holography. Understanding thermal effects in CFTs is crucial:…

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron…

We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

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…

In order to analyse classical electromagnetism in a medium at finite temperature we introduce `an optical density operator', and reformulate Maxwell's equations with the operator, starting from the Dirac-equation-like formulation of…

Wave-function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the…

Understanding the thermodynamic properties of many-body quantum systems and their emergence from microscopic laws is a topic of great significance due to its profound fundamental implications and extensive practical applications. Recent…

Models incorporating moderately heavy dark matter (DM) typically need charged (scalar) fields to establish admissible relic densities. Since the DM freezes out at an early epoch, thermal corrections to the cross sections can be important.…

Universal exact conditions guided the construction of most ground-state density functional approximations in use today. We derive the relation between the entropy and Mermin free energy density functionals for thermal density functional…

Basing on the density functional theory of fermion condensation, we analyze the non-Fermi liquid behavior of strongly correlated Fermi-systems such as heavy-fermion metals. When deriving equations for the effective mass of quasiparticles,…

Recently, warm dense matter (WDM) has emerged as an interdisciplinary field that draws increasing interest in plasma physics, condensed matter physics, high pressure science, astrophysics, inertial confinement fusion, as well as materials…

Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken…

We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…