Related papers: On a molecular based Q-tensor model for liquid cry…
Studying the dynamics of open quantum systems can enable breakthroughs both in fundamental physics and applications to quantum engineering and quantum computation. Since the density matrix $\rho$, which is the fundamental description for…
We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…
Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…
In the present paper we give a brief summary of some recent theoretical advances in the treatment of inhomogeneous fluids and methods which have applications in the study of dynamical properties of liquids in situations of extreme…
Multimodal probability distributions are common in both quantum and classical systems, yet modeling them remains challenging when the number of modes is large or unknown. Classical methods such as mixture-density networks (MDNs) scale…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
We describe recent developments in the hybrid atomistic/continuum modelling of dense fluids. We discuss the general implementation of mass, momentum and energy transfers between a region described by molecular dynamics and the neighbouring…
We propose a method to enhance the performance of Large Language Models (LLMs) by integrating quantum computing and quantum-inspired techniques. Specifically, our approach involves replacing the weight matrices in the Self-Attention and…
The dynamic and static critical behavior of five binary Lennard-Jones liquid mixtures, close to their continuous demixing points (belonging to the so-called model H' dynamic universality class), are studied computationally by combining…
We present several ideas in direction of physical interpretation of $q$- and $f$-oscillators as a nonlinear oscillators. First we show that an arbitrary one dimensional integrable system in action-angle variables can be naturally…
The emergence of billion-parameter diffusion models such as Stable Diffusion XL, Imagen, and DALL-E 3 has significantly propelled the domain of generative AI. However, their large-scale architecture presents challenges in fine-tuning and…
Quasicrystals are frequently encountered in condensed matter. They are important candidates for equilibrium phases from the atomic scale to the nanoscale. Here, we investigate the computational self-assembly of four quasicrystals in a…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
Large-scale cosmological simulations of galaxy formation currently do not resolve the densities at which molecular hydrogen forms, implying that the atomic-to-molecular transition must be modeled either on the fly or in postprocessing. We…
The Landau-de Gennes energy in nematic liquid crystals depends on four elastic constants $L_1$, $L_2$, $L_3$, $L_4$. In the case of $L_4\neq 0$, Ball and Majumdar (Mol. Cryst. Liq. Cryst., 2010) found an example that the original Landau-de…
We introduce the functional hierarchical tensor under a wavelet basis (FHT-W) ansatz for high-dimensional density estimation in lattice models. Recently, the functional tensor network has emerged as a suitable candidate for density…
The local balance equations for the density, momentum, and energy of a dilute gas of elastic or inelastic hard spheres, strongly confined between two parallel hard plates are obtained. The starting point is a Boltzmann-like kinetic…
This model considers reversible elementary acts of migration of point defects (interstitials and/or vacancies) across the precipitate-matrix interface and enables one to derive equations for the rates of emission and absorption of solute…
This work considers a computationally and statistically efficient parameter estimation method for a wide class of latent variable models---including Gaussian mixture models, hidden Markov models, and latent Dirichlet allocation---which…