相关论文: Variational Density Matrix Method for Warm Condens…

The formulation of combinatorial differential forms, proposed by Forman for analysis of topological properties of discrete complexes, is extended by defining the operators required for analysis of physical processes dependent on scalar…

We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise $\ell_1$ regularization to the free energy of the quantum system. Based on the…

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…

Mathematical modeling of fluid flow in a porous medium is usually described by a continuity equation and a chosen constitutive law. The latter, depending on the problem at hand, may be a nonlinear relation between the fluid's pressure…

We develop a wave packet molecular dynamics framework for modeling the structural properties of partially-ionized dense plasmas, based on a chemical model that explicitly includes bound state wavefunctions. Using hydrogen as a…

Homogeneous nucleation of a vapor bubble from a bulk metastable phase is studied here for the first time using the multibody dissipative particle dynamics model. The van der Waals equation of state is used to define a conservative force…

Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…

We discuss how semidefinite programming can be used to determine the second-order density matrix directly through a variational optimization. We show how the problem of characterizing a physical or N -representable density matrix leads to…

We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…

We show how to "concatenate" variational principles over different bases into one over a single base, thereby providing a unified Lagrangian treatment of interacting systems. As an example we study a Klein-Gordon field interacting with a…

A varying number of particles is one of the most relevant characteristics of systems of interest in nature and technology, ranging from the exchange of energy and matter with the surrounding environment to the change of particle number…

A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function…

Previous approaches of emergent thermalization for condensed matter based on typical wavefunctions are extended to generate an intrinsically quantum theory of gases. Gases are fundamentally quantum objects at all temperatures, by virtue of…

We propose a novel structure preserving discretization for viscous and resistive magnetohydrodynamics. We follow the recent line of work on discrete least action principle for fluid and plasma equation, incorporating the recent advances to…

We introduce a variational multiscale closure modeling strategy for the numerical stabilization of proper orthogonal decomposition reduced-order models of convection-dominated equations. As a first step, the new model is analyzed and tested…

A variation principle for mass transport in solids is derived that recasts transport coefficients as minima of local thermodynamic average quantities. The result is independent of diffusion mechanism, and applies to amorphous and…

Materials containing hydrogen and high-Z ion species are used in a variety of high energy density physics (HED) applications, and it becomes increasingly important to investigate transport properties of these substances as they become…

The leading order "temperature" of a dense two dimensional granular material fluidised by external vibrations is determined. An asymptotic solution is obtained where the particles are considered to be elastic in the leading approximation.…

Structure, function and dynamics of many biomolecular systems can be characterized by the energetic variational principle and the corresponding systems of partial differential equations (PDEs). This principle allows us to focus on the…

A generalization of the thermodynamic uncertainty relations is proposed. It is done by introducing of an additional term proportional to the interior energy into the standard thermodynamic uncertainty relation that leads to existence of the…