Related papers: Structure and Dynamics of Deep Eutectic Systems fr…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
Kinetic theory provides an elegant framework for studying dispersed particles in turbulent flows. Here the application of such probability density function (PDF)-based descriptions is considered in the context of particle clustering. The…
The thermodynamic definition of entropy can be extended to nonequilibrium systems based on its relation to information. To apply this definition in practice requires access to the physical system's microstates, which may be prohibitively…
Confined granular fluids, placed in a shallow box that is vibrated vertically, can achieve homogeneous stationary states thanks to energy injection mechanisms that take place throughout the system. These states can be stable even at high…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
Finite mixture modelling is a popular method in the field of clustering and is beneficial largely due to its soft cluster membership probabilities. A common method for fitting finite mixture models is to employ spectral clustering, which…
Highly intense, sub-picosecond terahertz (THz) pulses can be used to induce ultrafast temperature jumps (T-jumps) in liquid water. A supercritical state of gas-like water with liquid density is established, and the accompanying structural…
Energy system models are challenged by the need for high temporal and spatial resolutions in or-der to appropriately depict the increasing share of intermittent renewable energy sources, storage technologies, and the growing…
We present the results of a set of high-resolution simulations of the merging process of two white dwarfs. In order to do so, we use an up-to-date Smoothed Particle Hydrodynamics code which incorporates very detailed input physics and an…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
Simulations of nano- to micro-meter scale fluidic systems under thermal gradients require consistent mesoscopic methods accounting for both hydrodynamic interactions and proper transport of energy. One such method is dissipative particle…
We introduce a general framework for constructing coarse-grained potential models without ad hoc approximations such as limiting the potential to two- and/or three-body contributions. The scheme, called Deep Coarse-Grained Potential…
Hydrogen fuel can contribute as a masterpiece in conceiving a robust carbon-free economic puzzle if cleaner methods to produce hydrogen become technically efficient and economically viable. Organic photocatalytic materials such as…
We use the isoconfigurational (IC) ensemble to show the connection between emerging heterogeneities in the tetrahedral order parameter and the dynamic propensity in a mildly undercooled glass-forming liquid. We observe that spatially…
We propose a novel model-reduction methodology for large-scale dynamic networks with tightly-connected components. First, the coherent groups are identified by a spectral clustering algorithm on the graph Laplacian matrix that models the…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
Three-dimensional molecular dynamics simulations of dissipative particles (~ 10^6) are carried out for studying the clustering kinetics of granular media during cooling. The inter-connected high particle density regions are identified,…
Establishing cleaner energy generation therefore improving the sustainability of the power system is a crucial task in this century, and one of the key strategies being pursued is to shift the dependence on fossil fuel to renewable…
Collective migration of eukaryotic cells is often guided by chemotaxis, and is critical in several biological processes, such as cancer metastasis, wound healing, and embryogenesis. Understanding collective chemotaxis has challenged…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…