Related papers: Thermodynamic relations at the coupling boundary i…
Relative free energy calculations are now widely used in academia and industry, but the accuracy is often limited by poor sampling of the complexes conformational ensemble. To address this, we have developed a novel method termed…
An implicit coupling framework between hypersonic nonequilibrium flows and material thermal response is proposed for the numerical simulation of ablative thermal protection materials during its flight trajectory. Charring ablative…
We previously developed an algorithm, called resolution exchange, which improves canonical sampling of atomic resolution models by swapping conformations between high- and low-resolution simulations[1]. Here, we demonstrate a generally…
In this paper we construct a parametrization-free embedding technique for numerically evolving reaction-diffusion PDEs defined on algebraic curves that possess an isolated singularity. In our approach, we first desingularize the curve by…
A large number of powerful, high-quality, and open-source simulation packages exist to efficiently perform molecular dynamics simulations, and their prevalence has greatly accelerated discoveries across a wide range of scientific domains.…
The adiabatic compression (or expansion) of an ideal gas has been analysed. Using the kinetic theory of gases the usual relation between temperature and volume is obtained, while textbooks follow a thermodynamic approach. In this way we…
Starting from a Huxley-type model for an agitated vibrational mode, we propose an embedding of standard active particle models in terms of two-temperature processes. One temperature refers to an ambient thermal bath, and the other…
Thermal models have proven to be an useful and simple tool used to make theoretical predictions and data analysis in relativistic and ultra-relativistic heavy ion collisions. A new version of these models is presented here, incorporating a…
We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of…
The projected entangled pair state (PEPS) ansatz can represent a thermal state in a strongly correlated system. We introduce a novel variational algorithm to optimize this tensor network. Since full tensor environment is taken into account,…
We investigate thermodynamic properties of anisotropic colloidal dumbbells in the frameworks provided by the Reference Interaction Site Model (RISM) theory and an Optimized Perturbation Theory (OPT), this latter based on a fourth-order…
Complex multidimensional stochastic dynamics can be approximately described as diffusion along reaction coordinates (RCs). If the RCs are optimally selected, the diffusive model allows one to compute important properties of the dynamics…
Evaluating accessible conformational space is computationally expensive and thermal motions are partly neglected in computer models of molecular interactions. This produces error into the estimates of binding strength. We introduce a method…
Thermoresponsive microgels are polymeric colloidal networks that can change their size in response to a temperature variation. This peculiar feature is driven by the nature of the solvent-polymer interactions, which triggers the so-called…
Adaptive resolution molecular dynamics (MD) schemes allow for changing the number of degrees of freedom on the fly and preserve the free exchange of particles between regions of different resolution. There are two main alternatives on how…
Non-rigid 3D mesh matching is a critical step in computer vision and computer graphics pipelines. We tackle matching meshes that contain topological artefacts which can break the assumption made by current approaches. While Functional Maps…
I review two classes of strong coupling problems in condensed matter physics, and describe insights gained by application of the AdS/CFT correspondence. The first class concerns non-zero temperature dynamics and transport in the vicinity of…
Interacting-Particle Reaction Dynamics (iPRD) simulates the spatiotemporal evolution of particles that experience interaction forces and can react with one another. The combination of interaction forces and reactions enable a wide range of…
Open Relation Extraction (OpenRE) aims to discover novel relations from open domains. Previous OpenRE methods mainly suffer from two problems: (1) Insufficient capacity to discriminate between known and novel relations. When extending…
We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multi-configuration and multireference (MR) electronic structure calculations. Concretely,…