Related papers: Toward a universal water model: First principles s…
Is a deep learning model capable of understanding systems governed by certain first principle laws by only observing the system's output? Can deep learning learn the underlying physics and honor the physics when making predictions? The…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
Accurately modeling the electronic structure of water across scales, from individual molecules to bulk liquid, remains a grand challenge. Traditional computational methods face a critical trade-off between computational cost and efficiency.…
Large scale molecular dynamics simulations of freely decaying turbulence in three-dimensional space are reported. Fluid components are defined from the microscopic states by eliminating thermal components from the coarse-grained fields. The…
It is difficult to calculate the energy levels and eigenstates of a large physical system on a classical computer because of the exponentially growing size of the Hilbert space. In this work, we experimentally demonstrate a quantum…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
A simple, physically motivated, scaling hypothesis, which becomes exact in important limits, yields estimates for the ground-state energy of large, composed, systems in terms of the ground-state energy of its building blocks. The concept is…
Numerical simulation of fluids plays an essential role in modeling many physical phenomena, such as weather, climate, aerodynamics and plasma physics. Fluids are well described by the Navier-Stokes equations, but solving these equations at…
The dynamics of ultrafast energy transfer to water clusters and to bulk water by a highly intense, sub-cycle THz pulse of duration $\approx$~150~fs is investigated in the context of force-field molecular dynamics simulations. We focus our…
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the microscopic structure of a system, it is important to combine…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…
The hydrophobic effect is the dominant force which drives a protein towards its native state, but its physics has not been thoroughly understood yet. We introduce an exactly solvable model of the solvation of non-polar molecules in water,…
A computational fluid model is developed to study waves and instabilities. A new technique involving initial perturbations in configuration space have been implemented to excite the plasma waves; i.e. the perturbations acting similar to a…
The liquid-vapour phase transition near a weakly attractive surface is studied by simulations of the coexistence curves of water in hydrophobic pores. There is a pronounced gradual density depletion of the liquid phase near the surface…
Spin-liquids -- an emergent, exotic collective phase of matter -- have garnered enormous attention in recent years. While experimentally, many prospective candidates have been proposed and realized, theoretically modeling real materials…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
We present an approach to approximating static properties of glasses without experimental inputs rooted in the first-principles random structure sampling. In our approach, the glassy system is represented by a collection (composite) of…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…