相关论文: Coarse-grained V-representability

We show that the particle density, $\rho(\mathbf{r})$, and the paramagnetic current density, $\mathbf{j}^{p}(\mathbf{r})$, are not sufficient to determine the set of degenerate ground-state wave functions. This is a general feature of…

We report on a capacitance study of dual gated bilayer graphene. The measured capacitance allows us to probe the electronic compressibility as a function of carrier density, temperature, and applied perpendicular electrical displacement D.…

We study the complexity of finding the ground state energy density of a local Hamiltonian on a lattice in the thermodynamic limit of infinite lattice size. We formulate this rigorously as a function problem, in which we request an estimate…

In generic classical and quantum many-body systems, where typically energy and particle number are the only conserved quantities, stationary states are described by thermal equilibrium. In contrast, integrable systems showcase an infinite…

The common idea behind complexity reduction in physical systems is separation of information into "physically meaningful" and "safely ignorable". Here we consider a generic notion of such separation -- implemented by coarse-graining the…

Using elementary cellular automata (CA) as an example, we show how to coarse-grain CA in all classes of Wolfram's classification. We find that computationally irreducible (CIR) physical processes can be predictable and even computationally…

A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…

In this paper, we discuss information-theoretic tools for obtaining optimized coarse-grained molecular models for both equilibrium and non-equilibrium molecular dynamics. The latter are ubiquitous in physicochemical and biological…

We prove the existence of a solution to an equation governing the number density within a compact domain of a discrete particle system for a prescribed class of particle interactions taking into account the effects of the diffusion and…

In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…

Exact density-functional theory is reconstructed here from its convex variational structure as two parallel exact ensemble hierarchies: an interacting hierarchy rooted in Lieb's ensemble formulation and a noninteracting hierarchy rooted in…

The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related…

Structure-based coarse graining of molecular systems offers a systematic route to reproduce the many-body potential of mean force. Unfortunately, common strategies are inherently limited by the molecular mechanics force field employed.…

For a system of n interacting electrons moving in the background of a "homogeneous" potential, we show that, if the single electron Hamiltonian admits a density of states, so does the interacting Hamiltonian. Moreover this integrated…

Let H and K be Hilbert spaces and T be a coarse-graining from B(H) to B(K). Assume that density matrices D_1 and D_2 acting on H are given. In the paper the consequences of the existence of a coarse-graining S from B(K) to B(H) satisfying…

Using eigen-functional bosonization method, we study quantum many-particle systems, and show that the quantum many-particle problems end in to solve the differential equation of the phase fields which represent the particle correlation…

Capacitance measurements provide a powerful means of probing the density of states. The technique has proved particularly successful in studying 2D electron systems, revealing a number of interesting many-body effects. Here, we use…

A general theory is developed for the evolution of the cell order (CO) distribution in planar granular systems. Dynamic equations are constructed and solved in closed form for several examples: systems under compression; dilation of very…

An expression for the stress tensor near an external boundary of a discrete mechanical system is derived explicitly in terms of the constituents' degrees of freedom and interaction forces. Starting point is the exact and general coarse…

A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…