相关论文: Definitions of local density in density-dependent …

Many body dissipative particle dynamics (MDPD) is a particle-based simulation method in which the interaction potential is a sum of self energies depending on locally-sampled density variables. This functional form gives rise to…

We focus on finding a coarse grained description able to reproduce the thermodynamic behavior of a molecular system by using mesoparticles representing several molecules. Interactions between mesoparticles are modelled by an interparticle…

This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…

In the full quantum theory, the energy of a many-body quantum system with a given one-body density is described by the Levy-Lieb functional. It is exact, but very complicated to compute. For practical computations, it is useful to introduce…

In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…

We derive expressions for the expectation values of the local energy and the local power transferred by an external electrical field to a many-particle system of interacting spinless electrons. In analogy with the definition of the (local)…

Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…

The applicability of the local hardness as defined by the derivative of the chemical potential with respect to the electron density is undermined by an essential ambiguity arising from this definition. Further, the local quantity defined in…

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…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…

An equation describing the irreversible evolution of the local density of a continuous medium without involving any statistical hypotheses and assumptions is derived. The derivation is based on the smoothing of the microscopic dynamic…

Assuming that the free energy of a gas depends non-locally on the logarithm of its mass density, the body force in the resulting equation of motion consists of the sum of density gradient terms. Truncating this series after the second term,…

Many-body dissipative particle dynamics is constructed to exhibit vapour-liquid coexistence, with a sharp interface, and a vapour phase of vanishingly small density. In this form, the model is an unusual example of a soft-sphere liquid with…

We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…

External potentials play a crucial role in modelling quantum systems, since, for a given inter- particle interaction, they define the system Hamiltonian. We use the metric space approach to quantum mechanics to derive, from the energy…

The new definition of the energy dependence for the level density parameter including collective effects depends strongly on the semi-classical approach. For this method, defining an accurate single-particle potential is of great…

The correlated density appears in many physical systems ranging from dense interacting gases up to Fermi liquids which develop a coherent state at low temperatures, the superconductivity. One consequence of the correlated density is the…

Density matrices are the most general descriptions of quantum states, covering both pure and mixed states. Positive semidefiniteness is a physical requirement of density matrices, imposing nonnegative probabilities of measuring physical…

We studied the continuity equation in presence of a local potential, and a non-local potential arising from electron-electron interaction in both commutative and non-commutative phase-space. Furthermore, we examined the influence of the…