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We consider a one-dimensional run-and-tumble particle (RTP) confined by an external potential and coupled to a thermal reservoir. Starting from the corresponding Fokker-Planck equation, we derive an explicit expression for the local entropy…
We extend the coupled-cluster method to correlated quantum dynamics of both closed and open systems at finite temperatures using the thermo-field formalism. The approach expresses the time-dependent density matrix in an exponential ansatz…
A multiple-relaxation-time discrete Boltzmann model (DBM) is proposed for multicomponent mixtures, where compressible, hydrodynamic, and thermodynamic nonequilibrium effects are taken into account. It allows the specific heat ratio and the…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
We study the general problem of mixing for ab-initio quantum-mechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broydens second method for solving the self-consistent…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
Predictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (continuous) conditions like temperature and concentration. On…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In…
The fabrication, utilisation, and efficiency of quantum technologies rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between…
A method for the combination of microscopic and macroscopic simulations is developed which is based on the invariance of the macroscopic relative to the microscopic dynamics. The method recognizes the onset and breakdown of the macroscopic…
A new method is given for the model-space effective interaction. Introducing a new operator in place of the Q-box in the Krenciglowa-Kuo (KK) method, we derive a new equation for the effective interaction. This equation can be viewed as an…
Modeling and simulation of fluid-structure interactions are crucial to the success of aerospace engineering. This work addresses a novel hybrid algorithm that models the close coupling between compressible flows and deformable materials…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
Based on the idea of maintaining physical diffuse interface kinetics, enhancing interfacial diffusivity has recently provided a new direction for quantitative phase-field simulation at microstructural length and time scale. Establishing a…
The thermodynamic framework of repeated interactions is generalized to an arbitrary open quantum system in contact with a heat bath. Based on these findings the theory is then extended to arbitrary measurements performed on the system. This…
We present a theory that combines the framework of irreversible thermodynamics with modified integral theorems to model arbitrarily curved and deforming membranes immersed in bulk fluid solutions. We study the coupling between the mechanics…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
Quantum simulators hold enormous promise for advancing the modelling of materials and understanding emergent physics, such as high temperature superconductivity and topological order. While correlation functions are, typically,…