相关论文: A First-Principles Method for Open Electronic Syst…

While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still…

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…

Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…

In the framework of density functional theory a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the {\em steady current} as basic variables. We prove that, in a finite…

Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…

We show that classical density functional theory can be based on the constrained search method [M. Levy, Proc. Natl. Acad. Sci. 76, 6062 (1979)]. From the Gibbs inequality one first derives a variational principle for the grand potential as…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

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…

The formalism of Kohn and Sham uses a specific (model) hamiltonian which highly simplifies the many-electron problem to that of noninteracting fermions. The theorem of Hohenberg and Kohn tells us that, for a given ground state density, this…

I review the quantum theory of the electron moving in a random environment. First, the quantum mechanics of individual particles scattered on a random potential is discussed. The quantum-mechanical description is extended to many-body…

A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…

We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…

We provide upper and lower bounds on the lowest free energy of a classical system at given one-particle density $\rho(x)$. We study both the canonical and grand-canonical cases, assuming the particles interact with a pair potential which…

In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…

Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…

In this paper, a statistical physical derivation of thermodynamically consistent fluid mechanical equations is presented for non-isothermal viscous molecular fluids. The coarse-graining process is based on (i) the adiabatic expansion of the…

We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by a fictitious XC density, which is in turn a…

Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…