相关论文: Local force method for the ab initio tight-binding…

Monte Carlo algorithms are frequently used in atomistic simulations, including for computation of magnetic parameter temperature dependences in multiscale simulations. Even though parallelization strategies for Monte Carlo simulations of…

Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…

The electronic and magnetic properties of concentrated and diluted ferromagnetic semiconductors are investigated by using the Kondo lattice model, which describes an interband exchange coupling between itinerant conduction electrons and…

The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…

Effects of explicit temperature dependence in the exchange-correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the KSDT finite-temperature local…

A simple physical conception explaining the experimentally observed temperature dependence of the local mode frequencies in the ordering metal hydrides is proposed. Calculations are performed for bcc vanadium deuterides. The model can be…

The modern quantum theory of magnetism in solids is getting commonly derived using Green's functions formalism. The popularity draws itself from remarkable opportunities to capture the microscopic landscape of exchange interactions,…

We theoretically investigate the thermoelectric properties of a spin-polarized two-dimensional electron gas hosting a Kondo adatom hybridized with an STM tip. Such a setup is treated within the single-impurity Anderson model in combination…

We propose a data-driven technique to estimate the spin Hamiltonian, including uncertainty, from multiple physical quantities. Using our technique, an effective model of KCu$_4$P$_3$O$_{12}$ is determined from the experimentally observed…

To study non-Heisenberg effects in the vicinity of spin crossover in strongly correlated electron systems we derive an effective low-energy Hamiltonian for the two-band Kanamori model. It contains Heisenberg high-spin term proportional to…

We present the study of magnetic and transport properties of Pb(1-x-y-z)Mn(x)Sn(y)Eu(z)Te. AC magnetic susceptibility measurements as well as transport characterization were performed. The obtained results indicate that the presence of two…

We present an alternative approach to studying topology in open quantum systems, relying directly on Green's functions and avoiding the need to construct an effective non-Hermitian Hamiltonian. We define an energy-dependent Chern number…

We revisit the critical behavior of the sub-ohmic spin-boson model. Analysis of both the leading and subleading terms in the temperature dependence of the inverse static local spin susceptibility at the quantum critical point, calculated…

This paper presents a systematic study of the application of convolutional neural networks (CNNs) as an efficient and versatile tool for the analysis of critical and low-temperature phase states in spin system models. The problem of…

The Fast Multipole Method (FMM) obeys periodic boundary conditions "natively" if it uses a periodic Green function for computing the multipole expansion in the interaction zone of each FMM oct-tree node. One can define the "optimal" Green…

The local magnetic anisotropy of a typical crystalline compound is usually attributed to the combined effect of crystal electric fields and spin-orbit coupling. We show that this simple local picture is transformed in heavy-fermion…

This article reports on a very recent proposal for a new type of process-independent QCD effective charge [Phys.Rev.D96(2017)054026] defined, as an anologue of the Gell-Mann-Low effective charge in QCD, on the ground of nothing but the…

The aim of this Ph.D. thesis was to investigate superconducting properties in the presence of Zeeman magnetic field in systems with local fermion pairing on the lattice. The study also concerned the evolution from the weak coupling…

An approach to compute exchange parameters of the Heisenberg model in plane-wave-based methods is presented. This calculation scheme is based on the Green's function method and Wannier function projection technique. It was implemented in…

We investigate the quantum evolution of spin states of a single molecular magnet in a local electric field. The decoherence of a $\texttt{\{}\emph{Cu}_3\texttt{\}}$ single molecular magnet weakly coupled to a thermal bosonic environment can…