相关论文: Thermodynamics in Density-Functional Theory and Fo…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

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…

The usual formulation of thermodynamics is based on the additivity of macroscopic systems. However, there are numerous examples of macroscopic systems that are not additive, due to the long-range character of the interaction among the…

A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…

We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The…

Understanding the thermodynamic properties of many-body quantum systems and their emergence from microscopic laws is a topic of great significance due to its profound fundamental implications and extensive practical applications. Recent…

We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by…

Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…

A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…

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…

In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…

Thermodynamics provides a transparent definition of the free energy of density functional theory (DFT), and of its derivatives - the potentials, at finite temperatures T. By taking the T to 0 limit, it is shown here that both DFT and…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

Thermodynamic properties of matter are conveniently expressed as functional relations between variables known as equations of state. Here we experimentally determine the compressibility, density and pressure equations of state for an…

We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…

The simplest density functional theory due to Thomas, Fermi, Dirac and Weizsacker is employed to describe the non-equilibrium thermodynamic evolution of an electron gas. The temperature effect is introduced via the Fermi-Dirac entropy,…