相关论文: MetaWave: A Platform for Unified Implementation of…
In parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments [J. Chem. Phys. 160, 084111 (2024)], a unified implementation of relativistic wave function methods is achieved here via programming…
The integration of quantum chemical methods with high-performance computing is indispensable for handling large systems with modest accuracy or even small systems but with high accuracy. Continuing with the unified implementation of…
We present the MultiWave C++-framework for adaptive numerical methods approximating hyperbolic balance laws. MultiWave has been designed as a computational laboratory where new mathematical concepts can be quickly implemented and tested. We…
Concurrently coupled numerical simulations using heterogeneous solvers are powerful tools for modeling multiscale phenomena. However, major modifications to existing codes are often required to enable such simulations, posing significant…
From the discovery that the template system of C++ forms a Turing complete language in 1994, a programming technique called Template Metaprogramming has emerged that allows for the creation of faster, more generic and better code. Here, we…
We present a framework for efficiently performing Monte Carlo wave-function simulations in cavity QED with moving particles. It relies heavily on the object-oriented programming paradigm as realised in C++, and is extensible and applicable…
Template metaprogramming is a popular technique for implementing compile time mechanisms for numerical computing. We demonstrate how expression templates can be used for compile time symbolic differentiation of algebraic expressions in C++…
In this paper we analyze a recently proposed approach for the construction of antisymmetric functions for atomic and molecular systems. It is based on the assumption that the main problems with Hartree-Fock wavefunctions stem from their…
Metamaterials are artificial composite structures designed for controlling waves or fields, and exhibit interaction phenomena that are unexpected on the basis of their chemical constituents. These phenomena are encoded in effective material…
This paper explores the relationship between C++ templates and partial evaluation. Templates were designed to support generic programming, but unintentionally provided the ability to perform compile-time computations and code generation.…
Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent…
The ability to perform mathematical computations using metastructures is an emergent paradigm that carries the potential of wave-based analog computing to the realm of near-speed-of-light, low-loss, compact devices. We theoretically…
We present a quantum algorithmic framework for simulating linear, anti-Hermitian (lossless) wave equations in heterogeneous, anisotropic, and time-independent media. This framework encompasses a broad class of wave equations, including the…
A fully nonlinear potential Numerical Wave Tank (NWT) is developed in two dimensions, using a combination of the Harmonic Polynomial Cell (HPC) method for solving the Laplace problem on the wave potential and the Immersed Boundary Method…
Testing is one of the most indispensable tasks in software engineering. The role of testing in software development has grown significantly because testing is able to reveal defects in the code in an early stage of development. Many unit…
Variational algorithms are a representative class of quantum computing workloads that combine quantum and classical computing. This paper presents an LLVM-based C++ compiler toolchain to efficiently execute variational hybrid…
Computer vision and robotics problems often require representation and estimation of poses on the SE(3) manifold. Developers of algorithms that must run in real time face several time-consuming programming tasks, including deriving and…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
Molecules composed of atoms exhibit properties not inherent to their constituent atoms. Similarly, meta-molecules consisting of multiple meta-atoms possess emerging features that the meta-atoms themselves do not possess. Metasurfaces…
The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of…