相关论文: Electrostatic considerations affecting the calcula…
Via hydrodynamics preserving molecular dynamics simulations we study growth phenomena in a phase separating symmetric binary mixture model. We quench high-temperature homogeneous configurations to state points inside the miscibility gap,…
We split the total matter fluid into a bound (halo) component and an unbound (free particles) fluid component that is accreted by the halos. We adopt a different framework that treats the structure formation problem as a gravitational…
In order to inquire the microscopic origin of observed multiple time scales in solvation dynamics we carry out several computer experiments. We perform atomistic molecular dynamics simulations on three protein-water systems namely,…
Living systems operate far from thermodynamic equilibrium. Enzymatic activity can induce broken detailed balance at the molecular scale. This molecular scale breaking of detailed balance is crucial to achieve biological functions such as…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
The paradigm of extracting work from isolated quantum system through a cyclic Hamiltonian process is a topic of immense research interest. The optimal work extracted under such process is termed as ergotropy [Europhys. Lett., 67 (4),…
By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on…
Atoms or pairs of ions picked up by probe tips used in dynamic force microscopy (DFM) can be strongly displaced and even hop discontinuously upon approach to the sample surface. The energy barriers for some of those hops are of the right…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
We study constraints on primordial mode-coupling from the power spectrum, squeezed-limit bispectrum and collapsed trispectrum of matter and halos. We describe these statistics in terms of long-wavelength $2$-point functions involving the…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
The no-pumping theorem states that seemingly natural driving cycles of stochastic machines fail to generate directed motion. Initially derived for single particle systems, the no-pumping theorem was recently extended to many-particle…
The shapes of individual self-gravitating structures of an ensemble of identical, collisionless particles have remained elusive for decades. In particular, a reason why mass density profiles like the Navarro-Frenk-White or the Einasto…
Density functional theory together with the Kohn-Sham scheme represent an efficient framework to recover the ground state density and energy of a many-body quantum system from an auxiliary ``non-interacting'' system (one-body with a local…
In time-dependent density-functional theory, exchange and correlation (xc) beyond the adiabatic local density approximation can be described in terms of viscoelastic stresses in the electron liquid. In the time domain, this leads to a…
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…
Electrolyte solutions play an important role in energy storage devices, whose performance highly relies on the electrokinetic processes at sub-micron scales.\ Although fluctuations and stochastic features become more critical at small…
Hydrodynamic noise is the Gaussian process that emerges at larges scales of space and time in many-body systems. It is justified by the central limit theorem, and represents degrees of freedom forgotten when projecting coarse-grained…
We consider a lattice gas with general short range interactions and a Kac potential $J_\gamma({r})$ of range $\gamma^{-1}$, $\gamma>0$, evolving via particles hopping to nearest neighbor empty sites with rates which satisfy detailed balance…