Related papers: i-PI: A Python interface for ab initio path integr…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
Developing new methods for the accurate and efficient calculations of real-time quantum correlation functions is deemed one of the most challenging problems of modern condensed matter theory. Many popular methods, such as centroid molecular…
Interfaces between two fluids are ubiquitous and of special importance for industrial applications, e.g., stabilisation of emulsions. The dynamics of fluid-fluid interfaces is difficult to study because these interfaces are usually…
The advent of modern data processing has led to an increasing tendency towards interdisciplinarity, which frequently involves the importation of different technical approaches. Consequently, there is an urgent need for a unified data…
This paper presents a recently developed particle simulation code package PIFE-PIC, which is a novel three-dimensional (3-D) Parallel Immersed-Finite-Element (IFE) Particle-in-Cell (PIC) simulation model for particle simulations of…
There are high technological and software demands associated with conducting brain-computer interface (BCI) research. In order to accelerate the development and accessibility of BCI, it is worthwhile to focus on open-source and desired…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
Development of models and dedicated numerical methods for dynamics in fractured rocks is an active research field, with research moving towards increasingly advanced process couplings and complex fracture networks. The inclusion of coupled…
Modern atomic physics applications in science and technology pose ever higher demands on the precision of computations of properties of atoms and ions. Especially challenging is the modeling of electronic correlations within the…
Using realistic laser profiles for simulations of laser-plasma interaction is critical to reproduce experimental measurements, but the interface between experiments and simulations can be challenging. Similarly, start-to-end simulations…
We report the development of a python-based auxiliary-field quantum Monte Carlo (AFQMC) program, ipie, with preliminary timing benchmarks and new AFQMC results on the isomerization of [Cu$_2$O$_2$$]^{2+}$. We demonstrate how implementations…
Background: As traditional coding tasks in education become increasingly vulnerable to the use of Generative AI, there is a critical need for authentic, project-based assessments that evaluate students' scientific inquiry. To address this…
Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the…
Computational chemistry is the leading application to demonstrate the advantage of quantum computing in the near term. However, large-scale simulation of chemical systems on quantum computers is currently hindered due to a mismatch between…
The path integral formulation of quantum mechanics, i.e., the idea that the evolution of a quantum system is determined as a sum over all the possible trajectories that would take the system from the initial to its final state of its…
For the self-consistent description of various plasma sources operated in the low-pressure (nonlocal, kinetic) regime, the Particle-In-Cell simulation approach, combined with the Monte Carlo treatment of collision processes (PIC/MCC), has…
This chapter narrates the journey of developing and integrating computing into the physics curriculum through three consecutive courses, each tailored to the learners' level. It starts with the entry-level "Physics Playground in Python" for…
Fusion and advanced fission power plants require advanced nuclear materials to function under new, extreme environments. Understanding the evolution of mechanical and functional properties during radiation damage is essential to the design…
A simulation package employing a Particle in Cell (PIC) method is developed to study the high current beam transport and the dynamics of plasmas. This package includes subroutines those are suited for various planned projects at University…
We introduce a natural language interface for building stochastic pi calculus models of biological systems. In this language, complex constructs describing biochemical events are built from basic primitives of association, dissociation and…