Related papers: Frozen density embedding with non-integer subsyste…
The usefulness of semi-analytical thermal models for predicting the connection between process, microstructure and properties in powder bed fusion has been well illustrated in recent years. Such an approach provides the promise of accuracy…
We consider Lie and Strang splitting for the time integration of constrained partial differential equations with a nonlinear reaction term. Since such systems are known to be sensitive with respect to perturbations, the splitting procedure…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)]. The…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Complex-valued Feynman integrals in the imaginary time formalism and zero-temperature limit suffer from particular types of infrared divergences that can not be regulated by integration dimension alone. Related problems leading to…
This paper is a contribution to the general program of embedding theories of dynamical systems. Following our previous work on the Stochastic embedding theory developed with S. Darses, we define the fractional embedding of differential…
We focus here on a class of fourth-order parabolic equations that can be written as a system of second-order equations by introducing an auxiliary variable. We design a novel second-order fully discrete mixed finite element method to…
We discuss non-parametric density estimation and regression for astrophysics problems. In particular, we show how to compute non-parametric confidence intervals for the location and size of peaks of a function. We illustrate these ideas…
This work is a follow-up to our previous work "A numerical approach related to defect-type theories for some weakly random problems in homogenization" (preprint available on this archive). It extends and complements, both theoretically and…
This paper deals with nonparametric estimation of conditional den-sities in mixture models in the case when additional covariates are available. The proposed approach consists of performing a prelim-inary clustering algorithm on the…
Second-order partial differential equations in non-divergence form are considered. Equations of this kind typically arise as subproblems for the solution of Hamilton-Jacobi-Bellman equations in the context of stochastic optimal control, or…
The simulation of large nonlinear dynamical systems, including systems generated by discretization of hyperbolic partial differential equations, can be computationally demanding. Such systems are important in both fluid and kinetic…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
We consider the integrable family of symmetric boundary-driven interacting particle systems that arise from the non-compact XXX Heisenberg model in one dimension with open boundaries. In contrast to the well-known symmetric exclusion…
A set A of natural numbers is finitely embeddable in another such set B if every finite subset of A has a rightward translate that is a subset of B. This notion of finite embeddability arose in combinatorial number theory, but in this paper…
A unified derivation of the off equilibrium fluctuation dissipation relations (FDR) is given for Ising and continous spins to arbitrary order, within the framework of Markovian stochastic dynamics. Knowledge of the FDR allows to develop…
Exact calculation of the condensate fraction in multi-dimensional inhomogeneous interacting Bose systems which do not possess continuous symmetries is a difficult computational problem. We have developed an iterative procedure which allows…
We present a finite element discretization of a non-linear diffusion equation used in the field of critical phenomena and, more recently, in the context of Dynamic Density Functional Theory. The discretized equation preserves the structure…
We investigate the applicability of machine learning techniques in studying the finite-size effects associated with many-body physics. These techniques have an emerging presence in many-body theory as they have been used for interpolations,…