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Decision support systems like computer-aided energy system analysis (ESA) are considered one of the main pillars for developing sustainable and reliable energy transformation strategies. Although today's diverse tools can already support…
An overall objective of energy efficiency in the built environment is to improve building and systems performances in terms of durability, comfort and economics. In order to predict, improve and meet a certain set of performance…
A template-based generic programming approach was presented in a previous paper that separates the development effort of programming a physical model from that of computing additional quantities, such as derivatives, needed for embedded…
We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the…
We offer an insight into our mathematical endeavors, which aim to advance the foundational understanding of energy systems in a broad context, encompassing facets such as charge transport, energy storage, markets, and collective behavior.…
With the growing complexity of modern integrated circuits, hardware engineers are required to devote more effort to the full design-to-manufacturing workflow. This workflow involves numerous iterations, making it both labor-intensive and…
Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be…
This thesis introduces PEMS2, an improvement to PEMS (Parallel External Memory System). PEMS executes Bulk-Synchronous Parallel (BSP) algorithms in an External Memory (EM) context, enabling computation with very large data sets which exceed…
Over the last two decades, Electron Energy Loss Spectroscopy (EELS) imaging with a scanning transmission electron microscope (STEM) has emerged as a technique of choice for visualizing complex chemical, electronic, plasmonic, and phononic…
Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These…
Scanning Transmission Electron Microscopy (STEM) coupled with Electron Energy Loss Spectroscopy (EELS) presents a powerful platform for detailed material characterization via rich imaging and spectroscopic data. Modern electron microscopes…
In-situ Electron Energy Loss Spectroscopy (EELS) is an instrumental technique that has traditionally been used to understand how the choice of materials processing has the ability to change local structure and composition. However, more…
Two-dimensional electronic spectroscopy (2DES) provides rich information about how the electronic states of molecules, proteins, and solid-state materials interact with each other and their surrounding environment. Atomistic molecular…
We extend the simple and efficient lowest order expansion (LOE) for inelastic electron tunneling spectroscopy (IETS) to include variations in the electronic structure on the scale of the vibration energies. This enables first-principles…
We investigate the mathematical structure of unit systems and the relations between them. Looking over the entire set of unit systems, we can find a mathematical structure that is called preorder (or quasi-order). For some pair of unit…
LLMs are increasingly deployed to simulate social interactions, yet many of the existing simulators remain ad hoc and monolithic. This lack of architectural standardization prevents reproducible research and complicates downstream…
ESPResSo 4.0 is an extensible simulation package for research on soft matter. This versatile molecular dynamics program was originally developed for coarse-grained simulations of charged systems Limbach et al., Comput. Phys. Commun. 174,…
Modern challenges arising in the fields of theoretical and experimental physics require new powerful tools for high-precision electronic structure modelling; one of the most perspective tools is the relativistic Fock space coupled cluster…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and…