相关论文: DFT-based transport calculations, Friedel's sum ru…

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…

We investigate the thermoelectric properties of a T-shaped double quantum dot system described by a generalized Anderson Hamiltonian. The system's electrical conduction (G) and the fundamental thermoelectric parameters such as the Seebeck…

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential…

In this paper we analyze transport through a double dot system connected to two external leads. Imagining each dot possessing a single active level, we model the system through a generalization of the Anderson model. We argue that this…

In this paper we establish a connection between density functional theory (DFT) for lattice models and common real-space DFT. We consider the lattice DFT description of a two-level model subject to generic interactions in Mermin's DFT…

Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…

We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…

The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…

We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…

Density functional theory (DFT) has become a basic tool for the study of electronic structure of matter, in which the Hohenberg-Kohn theorem plays a fundamental role in the development of DFT. Unfortunately, the existing proofs are…

Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…

Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives…

An exact expression is derived for the electron Green function in two-channel Kondo models with one and two impurities, describing the crossover from non-Fermi liquid (NFL) behavior at intermediate temperatures to standard Fermi liquid (FL)…

Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…

We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…

The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. In this Part~II of a…