Related papers: Thermoelectric transport within density functional…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
We prove the Jonson-Mahan theorem for the thermopower of the Falicov-Kimball model by solving explicitly for the correlation functions in the large dimensional limit. We prove a similar result for the thermal conductivity. We separate the…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
Thermoelectric effects in a quantum dot coupled to the source and drain charge reservoirs are explored using a nonequilibrium Green's functions formalism beyond the Hartree-Fock approximation. Thermal transport is analyzed within a linear…
Density Functional Theory's Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single-electron density. The physical content behind the…
We compute the current and the noise power matrix in a quantum dot connected to two metallic reservoirs by using the Keldysh field theory approach, a non-equilibrium quantum field theory language in the functional integral formalism. We…
While thermoelectric transport theory is well established and widely applied, there remains some degree of confusion on the proper thermodynamic definition of the Seebeck coefficient (or thermoelectric power) which is a measure of the…
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…
This Letter uncovers five distinct charge transport modes and their transitions in dual-energy electron beam diodes. We via first-principle particle-in-cell (PIC) simulations establish that the specific mode (e.g., space charge…
We study the thermoelectrical transports for an interacting dot attached to two graphene electrodes. Graphene band structure shows a pseudogap density of states that affects strongly the transport properties. In this work, we focus on the…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…
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…
We demonstrate that the zero-temperature conductance of the Anderson model can be calculated within the Landauer formalism combined with static density functional theory (DFT). The proposed approximate functional is based on…
The efficiency of a thermal engine working in linear response regime in a multi-terminals configuration is discussed. For the generic three-terminal case, we provide a general definition of local and non-local transport coefficients:…
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…
The hard-disk model plays a role of touchstone for testing and developing the transport theory. By large scale molecular dynamics simulations of this model, three important autocorrelation functions, and as a result the corresponding…
We theoretically study the nonequilibrium thermoelectric transport properties of a strongly-correlated molecule (or quantum dot) embedded in a tunnel junction. Assuming that the coupling of the molecule to the contacts is asymmetric, we…
Physical properties of plasmas such as equations of state and transport coefficients are expressed in terms of correlation functions, which can be calculated using various approaches (analytical theory, numerical simulations). The method of…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…