Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...
We define p-adic BPS or pBPS invariants for moduli spaces M-beta,M-chi of one-dimensional sheaves on del Pezzo and K3 surfaces by means of integration over a non-archimedean local field F. Our definition relies on a canonical measure mu can on the F-analyt ...
Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...
Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...
Electron cloud continues to be one of the main limiting factors of the Large Hadron Collider (LHC), the biggest accelerator at CERN. These clouds form in the beam chamber when positively charged particles are passing through and cause unwanted effects in b ...
This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...
We present a massively parallel and scalable nodal discontinuous Galerkin finite element method (DGFEM) solver for the time-domain linearized acoustic wave equations. The solver is implemented using the libParanumal finite element framework with extensions ...
Recently, we have established and used the generalized Littlewood theorem concerning contour integrals of the logarithm of an analytical function to obtain a few new criteria equivalent to the Riemann hypothesis. Here, the same theorem is applied to calcul ...
Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...
Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...
Computing light reflection from rough surfaces is an important topic in computer graphics. Reflection models developed based on geometric optics fail to capture wave effects such as diffraction and interference, while existing models based on physical opti ...
Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...
Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...
Two related methods for inverting line-integrated measurements are presented in this research paper in the context of the recent deuterium-tritium experiments in the JET tokamak. Unlike traditional methods of tomography, these methods rely on making use of ...
The landscape of computing is changing, thanks to the advent of modern networking equipment that allows machines to exchange information in as little as one microsecond. Such advancement has enabled microsecond-scale distributed computing, where entire dis ...
Heterogeneous ice nucleation impacts the hydrological cycle and climate through affecting cloud microphysical state and radiative properties. Despite decades of research, a quantitative description and understanding of heterogeneous ice nucleation remains ...
Optical microscopy is an essential tool for biologists, who are often faced with the need to overcome the spatial and temporal resolution limitations of their devices to capture finer details. As upgrading imaging hardware is expensive, computational metho ...
