Related papers: Probing Iron in Earth's Core With Molecular-Spin D…
We study temperature induced metal-insulator transition in doped ferromagnetic semiconductors, described by s-d exchange model. The transition is a result of the mobility edge movement, the disorder being due to magnetic ions spin density…
The transport properties of iron under Earth's inner core conditions are essential input for the geophysical modelling but are poorly constrained experimentally. Here we show that the thermal and electrical conductivity of iron at those…
Precision experiments, such as the search for electric dipole moments of charged particles using storage rings, demand for an understanding of the spin dynamics with unprecedented accuracy. The ultimate aim is to measure the electric dipole…
Recent developments of the sources of intense and ultrashort X-ray pulses stimulate theoretical studies of phenomena occurring on ultrafast timescales. In the present study, spin-flip dynamics in transition metal complexes triggered by…
Understanding the electron dynamics and transport in metallic and semiconductor nanostructures -- such as metallic nanoparticles, thin films, quantum wells and quantum dots -- represents a considerable challenge for today's condensed matter…
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
The high-pressure melting diagram of iron is a vital ingredient for the geodynamic modeling of planetary interiors. Nonetheless, available data for molten iron show an alarming discrepancy. Herein, we propose an efficient one-phase approach…
In this work, we investigate thermodynamic properties of the one-dimensional (1D) spin-crossover molecular chain being a subject of a constant external pressure. Effective compressible degenerate Ising model is used as a theoretical…
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we…
Precision experiments, such as the search for a deuteron electric dipole moments using a storage rings like COSY, demand for an understanding of the spin dynamics with unprecedented accuracy. In such an enterprise, numerical predictions…
A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and…
The planet Mercury possesses a small but highly dynamic magnetosphere in which the role and dynamics of electrons are still largely unknown. We aim at modeling the global dynamics of solar wind electrons impinging on Mercury's…
Understanding the emergence of macroscopic irreversible hydrodynamics from the reversible unitary dynamics of isolated quantum many-body systems remains a fundamental challenge. Conventional approaches often force spin density dynamics into…
A dynamics of the precession of coupled atomic moments in the tight-binding (TB) approximation is presented. By implementing an angular penalty functional in the energy that captures the magnetic effective fields self-consistently, the…
The dynamics of the Earth's magnetosphere exhibits strongly fluctuating patterns as well as non-stationary and non-linear interactions, more pronounced during magnetospheric substorms and magnetic storms. This complex dynamics comprises…
The geomagnetic field has undergone hundreds of polarity reversals over Earth's history, at a variable pace. In numerical models of Earth's core dynamics, reversals occur with increasing frequency when the convective forcing is increased…
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…
The finite-frequency transport properties of a large-spin molecule attached to ferromagnetic contacts are studied theoretically in the Kondo regime. The focus is on the behavior of the dynamical conductance in the linear response regime,…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…