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The thermodynamic properties of systems with long-range interactions is still an ongoing challenge, both from the point of view of theory as well as computer simulation. In this work we study a model system, a Coulomb gas confined inside a…
The simulation of the spectra measured in nuclear magnetic resonance (NMR) spectroscopy experiments is a computationally non-trivial problem which, due to its natural interpretation as a quantum spin problem, maps in a straightforward way…
The frontier of quantum computing (QC) simulation on classical hardware is quickly reaching the hard scalability limits for computational feasibility. Nonetheless, there is still a need to simulate large quantum systems classically, as the…
We present results of simulations for a dilute gas of inelastically colliding particles. Collisions are modelled as a stochastic process, which on average decreases the translational energy (cooling), but allows for fluctuations in the…
In recent times, Variational Quantum Circuits (VQC) have been widely adopted to different tasks in machine learning such as Combinatorial Optimization and Supervised Learning. With the growing interest, it is pertinent to study the…
The steady-state homogeneous vapor-to-liquid nucleation and the succeeding liquid droplet growth process are studied for water system by means of the coarse-grained molecular dynamics simulations with the mW-model suggested originally in…
We apply a simple statistical mechanics cluster approximation for studying clustering in the Kern and Frenkel model of Janus fluids. The approach is motivated by recent Monte Carlo simulations work on the same model revealing that the vapor…
In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The simulations are performed in slab-shaped boxes, where a cold…
The evaluation of the sub-saturation nuclear equation of state at finite temperature requires a proper state counting of the internal partition sum of nuclei which are immersed in the background of their continuum states. This classical…
Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
We compare the performance of randomized classical and quantum neural networks (NNs) as well as classical and quantum-classical hybrid convolutional neural networks (CNNs) for the task of supervised binary image classification. We keep the…
In order to describe the dynamics of crowded ions (charged particles), we use an energetic variation approach to derive a modified Poisson-Nernst-Planck (PNP) system which includes an extra dissipation due to the effective velocity…
In a recent preprint [1] (arXiv:2503.05693), Tindall et al. presented impressive classical simulations of quantum dynamics using tensor networks. Their methods represent a significant improvement in the classical state of the art, and in…
At the heart of Newton based optimization methods is a sequence of symmetric linear systems. Each consecutive system in this sequence is similar to the next, so solving them separately is a waste of computational effort. Here we describe…
We present a general discussion of the mean field dynamics of finite nuclei prepared under extreme conditions of temperature and pressure. We compare the prediction of semi-classical approximation with complete quantum simulations. Many…
Over the past decades, atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive thanks to the development of accurate and efficient techniques that describe the quantum mechanical…
The study of real time dynamics of nuclear systems is of great importance to provide theoretical predictions of cross sections relevant for both terrestrial experiments as well as applications in astrophysics. First principles simulations…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
While limited coupled cluster theory is \textit{formally} nonvariational, it is not broadly appreciated whether this is a major issue \textit{in practice}. We carried out a detailed comparison with \textit{de facto} full CI energies for a…