Related papers: PyFLOSIC: Python-based Fermi-L\"owdin orbital self…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
We present PyRPL, an open source software package that allows the implementation of automatic digital feedback controllers for quantum optics experiments on commercially available, affordable FPGA boards. Our software implements the digital…
Local interactions among electrons underlie many complex properties of correlated materials. While the Jordan-Wigner transformation can preserve this locality along one spatial dimension, interactions along the remaining dimensions…
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…
Smooth, highly accurate analytical representations of Fermi-Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms include those that occur in the local density approximation…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
Low-lying electronically excited states in metallic and semiconductor nanoparticles continue to be actively investigated because of their relevance in a wide variety of technological applications. However, first-principles electronic…
We present PyWolf, an open-source software capable of performing numerical simulations of partially coherent light propagation from two-dimensional light sources. PyWolf computes the evolution of a user-defined cross-spectral density…
We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…
Finding the ground state of a fermionic Hamiltonian using quantum Monte Carlo is a very difficult problem, due to the Fermi sign problem. While still scaling exponentially, full configuration-interaction Monte Carlo (FCI-QMC) mitigates some…
PetroFit is an open-source Python package, based on Astropy and Photutils, that can calculate Petrosian profiles and fit galaxy images. It offers end-to-end tools for making accurate photometric measurements, estimating morphological…
We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemistry package. We have integrated GPU acceleration into other…
Fluid driven fractures propagate in the upper earth crust either naturally or in response to engineered fluid injections. The quantitative prediction of their evolution is critical in order to better understand their dynamics as well as to…
PySPH is an open-source, Python-based, framework for particle methods in general and Smoothed Particle Hydrodynamics (SPH) in particular. PySPH allows a user to define a complete SPH simulation using pure Python. High-performance code is…
Numerical simulations to evaluate thoracic aortic hemodynamics include a computational fluid dynamic (CFD) approach or fluid-structure interaction (FSI) approach. While CFD neglects the arterial deformation along the cardiac cycle by…
This article presents a Galerkin projection-based reduced-order modelling (ROM) approach for segregated fluid-structure interaction (FSI) problems, formulated within an Arbitrary Lagrangian Eulerian (ALE) framework at low Reynolds numbers…
Active flow control (AFC) involves manipulating fluid flow over time to achieve a desired performance or efficiency. AFC, as a sequential optimisation task, can benefit from utilising Reinforcement Learning (RL) for dynamic optimisation. In…
Solving Fluid-Structure Interaction (FSI) problems using traditional methods is a big challenge in the field of numerical simulation. As a powerful multi-physical field coupled library, preCICE has a bright application prospect for solving…
In today's modern wide-field galaxy surveys, there is the necessity for parametric surface brightness decomposition codes characterised by accuracy, small degree of user intervention, and high degree of parallelisation. We try to address…