Related papers: Completely Multipolar Model as a General Framework…
This work is concerned with a simple model for a polar fluid, a Gaussian field model based on the excess density and on the polarization. It is a convenient framework to implement the dielectric properties of correlated liquids that stem…
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molecules in complex environments, especially…
We present an accurate free-energy functional for liquid water written in terms of a set of effective potential fields in which fictitious noninteracting water molecules move. The functional contains an \emph{exact} expression of the…
In this review chapter we focus on the many-body dynamics of cold polar molecules in the strongly interacting regime. In particular, we discuss a toolbox for engineering many-body Hamiltonians based on the manipulation of the electric…
The one-dimensional half-filled Hubbard model is considered at zero temperature within the cellular dynamical mean-field theory (CDMFT). By the computation of the spectral gap and the energy density with various cluster and bath sizes we…
Deriving governing equations of complex physical systems based on first principles can be quite challenging when there are certain unknown terms and hidden physical mechanisms in the systems. In this work, we apply a deep learning…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
A method is presented which allows the exact construction of conserved (i.e. divergence-free) current vectors from appropriate sets of multipole moments. Physically, such objects may be taken to represent the flux of particles or electric…
Understanding the non-equilibrium dynamics of quantum many-body systems remains one of the grand challenges of modern physics. In particular, increasing attention has been devoted to the emergence of non-equilibrium universality classes…
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…
A surface integral representation of Maxwell's equations allows the efficient electromagnetic (EM) modeling of three-dimensional structures with a two-dimensional discretization, via the boundary element method (BEM). However, existing BEM…
The correlated motion of a positron surrounded by electrons is a fundamental many-body problem. We approach this by modeling the momentum density of annihilating electron-positron pairs using the framework of reduced density matrices,…
The modular commutator is a recently discovered multipartite entanglement measure that quantifies the chirality of the underlying many-body quantum state. In this Letter, we derive a universal expression for the modular commutator in…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
Elastic contact in hydrodynamic environments is a complex multiphysics phenomenon and can be found in applications ranging from engineering to biological systems. Understanding the intricacies of this coupled problem requires the…
Recent molecular dynamics simulations show that thermal gradients can induce electric fields in water that are comparable in magnitude to electric fields seen in ionic thin films and biomembranes. This surprising non-equilibrium phenomenon…
In this study, a fast multipole method (FMM) is used to decrease the computational time of a fully-coupled poroelastic hydraulic fracture model with a controllable effect on its accuracy. The hydraulic fracture model is based on the…
Anomalies in the large-scale CMB temperature sky measured by WMAP have been suggested as possible evidence for a violation of statistical isotropy on large scales. In any physical model for broken isotropy, there are testable consequences…
We present a generalized multinodal model for simulating particle and energy transport in toroidal plasma configurations, developed to support burning plasma analysis and reactor-scale modeling. Unlike fixed-node models, this formulation…