Related papers: The CP-PAW code package for first-principles calcu…
Concatenated coding provides a general strategy to achieve the desired level of noise protection in quantum information storage and transmission. We report the implementation of a concatenated quantum error-correcting code able to correct…
Product codes are a class of quantum error correcting codes built from two or more constituent codes. They have recently gained prominence for a breakthrough yielding quantum low-density parity-check (qLDPC) codes with favorable scaling of…
We describe a new electrostatic Particle-In-Cell (PIC) code in curvilinear geometry called Curvilinear PIC (CPIC). The code models the microscopic (kinetic) evolution of a plasma with the PIC method, coupled with an adaptive computational…
In this article, a numerical analysis of the projector augmented-wave (PAW) method is presented, restricted to the case of dimension one with Dirac potentials modeling the nuclei in a periodic setting. The PAW method is widely used in…
In the Projector Augmented Wave (PAW) method, a local potential, basis functions, and projector functions form an All-Electron (AE) basis for valence wave functions in the application of Density Functional Theory (DFT). The construction of…
In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximation of the eigenfunctions. In conjunction with the use of…
Constraint programming (CP) is a paradigm used to model and solve constraint satisfaction and combinatorial optimization problems. In CP, problems are modeled with constraints that describe acceptable solutions and solved with backtracking…
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…
The purpose of this text is to give a self-contained description of the basic theory of the projector augmented-wave (PAW) method, as well as most of the details required to make the method work in practice. These two topics are covered in…
The development and the implementation of a Particle-in-Cell code written in the Unified Parallel C (UPC) language for plasma simulations with application to astrophysics and fusion nuclear energy machines are presented. A simple one…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
Cyber Physical Systems (CPS) are the conjoining of an entities' physical and computational elements. The development of a typical CPS system follows a sequence from conceptual modeling, testing in simulated (virtual) worlds, testing in…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
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…
We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code, we have implemented Density Functional Theory (DFT),…
PAWS is a tool to analyse the behaviour of weighted automata and conditional transition systems. At its core PAWS is based on a generic implementation of algorithms for checking language equivalence in weighted automata and bisimulation in…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
The coupled-wave equations (CWEs) in nonlinear optics are the fundamental starting point in the study, analysis, and understanding of various frequency conversion processes in dielectric media subjected to intense laser radiation. In this…
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…
The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing…