Related papers: BOPcat software package for the construction and t…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
TBPLaS is an open-source software package for the accurate simulation of physical systems with arbitrary geometry and dimensionality utilizing the tight-binding (TB) theory. It has an intuitive object-oriented Python application interface…
Computerized adaptive testing (CAT) refers to a form of tests that are personalized to every student/test taker. CAT methods adaptively select the next most informative question/item for each student given their responses to previous…
Recent advances in computing hardware and modeling software have given rise to new applications for numerical optimization. These new applications occasionally uncover bottlenecks in existing optimization algorithms and necessitate further…
Optimization techniques play an important role in several scientific and real-world applications, thus becoming of great interest for the community. As a consequence, a number of open-source libraries are available in the literature, which…
The multicomponent oxide solid solution is a versatile platform to tune the delicate balance between competing spin, charge, orbital, and lattice degrees of freedom for materials design and discovery. The development of compositionally…
We propose a Bayesian optimal phase 2 design for jointly monitoring efficacy and toxicity, referred to as BOP2-TE, to improve the operating characteristics of the BOP2 design proposed by Zhou et al. (2017). BOP2-TE utilizes a…
This contribution discusses challenges in the modeling of formation of the warm dense matter (WDM) state in solids exposed to femtosecond X-ray free-electron laser pulses. It is based upon our previously reported code XTANT (X-ray-induced…
BondGraphTools is a Python library for scripted modelling of complex multi-physics systems. In contrast to existing modelling solutions, BondGraphTools is based upon the well established bond graph methodology, provides a programming…
We define a method to modularize crosscutting concerns in Component-Based Systems (CBSs) expressed using the Behavior Interaction Priority (BIP) framework. Our method is inspired from the Aspect Oriented Programming (AOP) paradigm which was…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
An in-depth insight into the chemistry and nature of the individual chemical bonds is essential for understanding materials. Bonding analysis is thus expected to provide important features for large-scale data analysis and machine learning…
In materials discovery, the integration of first-principles calculations with machine learning techniques has been actively studied for two key tasks: crystal structure prediction, which searches for stable structures given a chemical…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
Complex optical design is hindered by conventional piecewise setup, which prevents modularization and therefore abstraction of subsystems at the circuit level. This limits multiple fields that require complex optics systems, including…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
Tight binding (TB) models are one approach to the quantum mechanical many particle problem. An important role in TB models is played by hopping and overlap matrix elements between the orbitals on two atoms, which of course depend on the…
The thermodynamic binding networks (TBN) model is a tool for studying engineered molecular systems. The TBN model allows one to reason about their behavior through a simplified abstraction that ignores details about molecular composition,…
Bond graphs can be used to build thermodynamically-compliant hierarchical models of biomolecular systems. As bond graphs have been widely used to model, analyse and synthesise engineering systems, this paper suggests that they can play the…
We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first principles density functional theory (DFT) calculations. We…