Related papers: Condensed Matter Laboratory: new application for q…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
We discuss how the Perfectly Matched Layer (PML) can be adapted to numerical simulations of nonlinear and matter wave systems, such as Bose-Einstein condensates. We also present some examples which illustrate the benefits of using the PML…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
The RMPCDMD software package performs hybrid Molecular Dynamics simulations, coupling Multiparticle Collision Dynamics to model the solvent and Molecular Dynamics to model suspended colloids, including hydrodynamics, thermal fluctuations,…
After many years of development of the basic tools, quantum simulation with ultracold atoms has now reached the level of maturity where it can be used to investigate complex quantum processes. Planning of new experiments and upgrading…
Quantum simulation is making a significant impact on scientific research. The prevailing tendency of the field is to build quantum simulators that get closer to real-world systems of interest, in particular electronic materials. However,…
Simulations of colloidal suspensions consisting of mesoscopic particles and smaller species such as ions or depletants are computationally challenging as different length and time scales are involved. Here, we introduce a machine learning…
We propose a design for the construction of a laboratory system based on present-day technology which reproduces and thereby simulates the quantum dynamics of the O(3) nonlinear sigma model. Apart from its relevance in condensed-matter…
This paper introduces QuanUML, an extension of the Unified Modeling Language (UML) tailored for quantum software systems. QuanUML integrates quantum-specific constructs, such as qubits and quantum gates, into the UML framework, enabling the…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
Recently developed quantum algorithms suggest that in principle, quantum computers can solve problems such as simulation of physical systems more efficiently than classical computers. Much remains to be done to implement these conceptual…
Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…
An introductory formal languages course exposes advanced undergraduate and early graduate students to automata theory, grammars, constructive proofs, computability, and decidability. Programming students find these topics to be challenging…
Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, energetics and dynamics of biomolecules. Specialized software packages are required to…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
Complex real-time control system is a software dense and algorithms dense system, which needs modern software engineering techniques to design. UML is an object-oriented industrial standard modeling language, used more and more in real-time…
Simulating the nonequilibrium dynamics of thermal states is a fundamental problem across scales from high energy to condensed matter physics. Quantum computers may provide a way to solve this problem efficiently. Preparing a thermal state…
Due to the superiority and noteworthy progress of Quantum Computing (QC) in a lot of applications such as cryptography, chemistry, Big data, machine learning, optimization, Internet of Things (IoT), Blockchain, communication, and many more.…
This article presents a review of the current state of the art in the research field of cold and ultracold molecules. It serves as an introduction to the Special Issue of the New Journal of Physics on Cold and Ultracold Molecules and…