Related papers: Nested sampling for materials: the case of hard sp…
We show that combining randomized measurement protocols with importance sampling allows for characterizing entanglement in significantly larger quantum systems and in a more efficient way than in previous work. A drastic reduction of…
We use tools from nonlinear dynamics to the detailed analysis of cold atom experiments. A powerful example is provided by the recent concept of basin entropy which allows to quantify the final state unpredictability that results from the…
Numerous soft materials jam into an amorphous solid at high packing fraction. This non-equilibrium phase transition is best understood in the context of a model system in which particles repel elastically when they overlap. Recently,…
We introduce a statistical system on random networks of trivalent vertices for the purpose of studying the canonical tensor model, which is a rank-three tensor model in the canonical formalism. The partition function of the statistical…
We introduce a new computational methodology for the identification and characterization of free volume within/around atomistic configurations. This scheme employs a three-stage workflow, by which spheres are iteratively grown inside of…
Due to significant computational expense, discrete element method simulations of jammed packings of size-dispersed spheres with size ratios greater than 1:10 have remained elusive, limiting the correspondence between simulations and…
The stacking problem is approached by computational mechanics, using an Ising next nearest neighbor model. Computational mechanics allows to treat the stacking arrangement as an information processing system in the light of a symbol…
Projected entangled-pair states (PEPS) have become a powerful tool for studying quantum many-body systems in the condensed matter and quantum materials context, particularly with advances in variational energy optimization methods. A key…
Simulating the dynamics of charged particles in quasi-two-dimensional (quasi-2D) nanoconfined systems presents a significant computational challenge due to the long-range nature of electrostatic interactions and the geometric anisotropy. To…
We calculate the quantum state of the plasmon field excited by an ensemble of molecular emitters, which are driven by exchange of electrons with metallic nano-particle electrodes. Assuming identical emitters that are coupled collectively to…
We investigate the existence of random close and random loose packing limits in two-dimensional packings of monodisperse hard disks. A statistical mechanics approach-- based on several approximations to predict the probability distribution…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
Quantum dynamical simulations of statistical ensembles pose a significant computational challenge due to the fact that mixed states need to be represented. If the underlying dynamics is fully unitary, for example in ultrafast coherent…
We study the effect of the presence of a regular substrate pattern on the irreversible adsorption of nanosized and colloid particles. Deposition of disks of radius $r_0$ is considered, with the allowed regions for their center attachment at…
We present a new numerical scheme to study systems of non-convex, irregular, and punctured particles in an efficient manner. We employ this method to analyze regular packings of odd-shaped bodies, not only from a nanoparticle but also both…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
Estimating free energy differences, an important problem in computational drug discovery and in a wide range of other application areas, commonly involves a computationally intensive process of sampling a family of high-dimensional…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
We propose a simple approach for studying systems of compressed matter based on the Thomas-Fermi statistical model of single atom. The central point of our work is the development of the concept of ``statistical ionization'' by compression;…
When studying out-of-equilibrium systems, one often excites the dynamics in some degrees of freedom while removing the excitation in others through damping. In order for the system to converge to a statistical steady state, the dynamics…