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We introduce models of heterogeneous systems with finite connectivity defined on random graphs to capture finite-coordination effects on the low-temperature behavior of finite dimensional systems. Our models use a description in terms of…
We perform molecular dynamics simulations on an interacting electron gas confined to a cylindrical surface and subject to a radial magnetic field and the field of the positive background. In order to study the system at lowest energy states…
Non-Hermitian models describe the physics of ubiquitous open systems with gain and loss. One intriguing aspect of non-Hermitian models is their inherent topology that can produce intriguing boundary phenomena like resilient higher-order…
Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga$_2$Se, GaSe and Ga$_2$Se$_3$ at the temperature 1300~K. The simulations are based on the density functional pseudopotential technique,…
Computer simulations of structure formation in network forming materials (such as amorphous semiconductors, glasses, or fluids containing hydrogen bonds) are challenging. The problem is that large structural changes in the network topology…
The temperature dependence of the manganese magnetic moment and the spin-lattice relaxation rate measured by the muon spin relaxation technique in the magnetically ordered phase of the chiral intermetallic cubic MnSi system are both…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
We investigate the spectral and transport properties of a two-arm tight-binding ladder perturbed by an external magnetic field following an Aubry-Andr\'e-Harper profile. The varying magnetic flux trapped in consecutive ladder-cells…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
Learning from data has led to a paradigm shift in computational materials science. In particular, it has been shown that neural networks can learn the potential energy surface and interatomic forces through examples, thus bypassing the…
The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…
Like fluctuations, non-diagonal correlators of conserved charges provide a tool for the study of chemical freeze-out in heavy ion collisions. They can be calculated in thermal equilibrium using lattice simulations, and be connected to…
The interplay of disorder and strong correlations in quantum many-body systems remains an open question. That is despite much progress made in recent years with ultracold atoms in optical lattices to better understand phenomena such as…
In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have…
Using a non-contact atomic force microscope we track and manipulate the position of single electrons confined to atomic structures engineered from silicon dangling bonds (DBs) on the hydrogen terminated silicon surface. By varying the…
The dynamics of the random-phase sine-Gordon model, which describes 2D vortex-glass arrays and crystalline surfaces on disordered substrates, is investigated using the self-consistent Hartree approximation. The fluctuation-dissipation…
We study the out-of-equilibrium dynamics of bosonic atoms in a 1D optical lattice, after the ground-state is excited by a single spontaneous emission event, i.e. after an absorption and re-emission of a lattice photon. This is an important…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
Halogen bonding has emerged as an important noncovalent interaction in a myriad of applications, including drug design, supramolecular assembly, and catalysis. Current understanding of the halogen bond is informed by electronic structure…
We investigate the classical antiferromagnetic Heisenberg model on the triangular lattice with up to third-nearest neighbor exchange couplings using the Nematic Bond Theory. This approach allows us to compute the free energy and the neutron…