Related papers: Precise estimation of shell model energy by second…
Second-order phase field models have emerged as an attractive option for capturing the advection of interfaces in two-phase flows. Prior to these, state-of-the-art models based on the Cahn-Hilliard equation, which is a fourth-order…
We derive thermodynamically consistent models for diblock copolymer solutions coupled with the electric and magnetic field, respectively. These models satisfy the second law of thermodynamics and therefore are therefore thermodynamically…
Mechanical systems are usually modeled by second-order Ordinary Differential Equations (ODE) which take the form $\ddot{q} = f(t, q, \dot{q})$. While simulation methods tailored to these equations have been studied, using them in direct…
The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it…
The theory of second gradient fluids (which are able to exert shear stresses also in equilibrium conditions) allows us: (i) to describe both the thermodynamical and the mechanical behavior of systems in which an interface is present; (ii)…
We prove an energy estimate for the polar empirical measure of the two-dimensional symmetric simple exclusion process. We deduce from this estimate and from results in reference [2] large deviations principles for the polar empirical…
Measurements of energy separations in highly charged ions can in many cases nowadays be performed with very high accuracy, an accuracy that sometimes cannot be matched by the corresponding theoretical calcula- tions. Furthermore, it has…
We introduce a family of fourth order two-step methods that preserve the energy function of canonical polynomial Hamiltonian systems. Each method in the family may be viewed as a correction of a linear two-step method, where the correction…
The extrapolation of self-consistent nuclear mean-field models to the region of superheavy elements is discussed with emphasis on the extrapolating power of the models. The predictions of modern mean-field models are confronted with recent…
The advent of nucleon-nucleon potentials derived from chiral perturbation theory, as well as the so-called V-low-k approach to the renormalization of the strong short-range repulsion contained in the potentials, have brought renewed…
Second order perturbative corrections to electron wavefunction are calculated here at generalized temperature, for the first time. This calculation is important to prove the renormalizeability of QED through order by order cancellation of…
The $\Delta$SCF DFT approach defines the system energy as a function of orbital occupancy. Inspired by Landau Fermi liquid theory, we develop an occupancy extrapolation (OE) method that captures excited-state energies via a Taylor expansion…
We study the exchange and correlation hole of the valence shell of second row atoms using variational Monte Carlo techniques, especially correlated estimates, and norm-conserving pseudopotentials. The well-known scaling of the valence shell…
The Kohn-Sham method uses a single model system, and corrects it by a density functional the exact user friendly expression of which is not known and is replaced by an approximated, usable, model. We propose to use instead more than one…
The last two decades have seen major developments in interpolatory methods for model reduction of large-scale linear dynamical systems. Advances of note include the ability to produce (locally) optimal reduced models at modest cost; refined…
Empirically correlated density matrices of N-electron systems are investigated. Exact closed-form expressions are derived for the one- and two-electron reduced density matrices from a general pairwise correlated wave function. Approximate…
We discuss the effect of model space truncation on current conservation in quark model calculations.
We are interested in the numerical approximation of discontinuous solutions in non conservative hyperbolic systems. An extension to second-order of a new strategy based on in-cell discontinuous reconstructions to deal with this challenging…
In the framework of an incomplete financial market where the stock price dynamics are modeled by a continuous semimartingale (not necessarily Markovian) an explicit second-order expansion formula for the power investor's value function -…
We present a second-order-in-time finite difference scheme for the Cahn-Hilliard-Hele-Shaw equations. This numerical method is uniquely solvable and unconditionally energy stable. At each time step, this scheme leads to a system of…