相关论文: Kubo-Greenwood Electrical Conductivity Formulation…
Transport properties of single-layer graphene with correlated one-dimensional defects are studied using the time-dependent real-space Kubo-Greenwood formalism. Such defects are present in epitaxial graphene, comprising atomic terraces and…
We have performed quantum molecular dynamic simulations for warm dense polystyrene at high pressures. The principal Hugoniot up to 790 GPa is derived from wide range equation of states, where contributions from atomic ionizations are…
In recent years, there is an increasing interest in transport phenomena that are fundamentally linked to the presence of multiple bands. In this thesis, we develop, discuss, and apply a theory of the electrical conductivity that includes…
In this expository article, we present a systematic formal derivation of the Kubo formula for the linear-response current due to a time-harmonic electric field applied to non-interacting, spinless charged particles in a finite volume in the…
We present a review of some results concerning electronic transport properties of quasicrystals. After a short introduction to the basic concepts of quasiperiodicity, we consider the experimental transport properties of electrical…
We compare three models of graphene electric conductivity: a non-local Kubo model, a local model derived by Falkovsky, and finally, a non-local quantum field theory (QFT) polarization-based model. These models are supposed to provide…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
A Kubo formalism is used to calculate the electronic and optical conductivity of a graphene superlattice with Y-shaped kekul\'e bond texture, similar to that visualized in recent experiments. We show that new conduction channels between the…
The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient GW approach that calculates central…
We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal…
We study the temperature and gate voltage dependence of the conductance of the single electron transistor focusing on highly conducting devices. Electron tunneling is treated nonperturbatively by means of path integral Monte Carlo…
In this paper we systemically study the optical conductivity and density of states of disorded graphene beyond the Dirac cone approximation. The optical conductivity of graphene is computed by using the Kubo formula, within the framework of…
We study classical lattice simulations of theories of electrodynamics coupled to charged matter at finite temperature, interpreting them using the higher-form symmetry formulation of magnetohydrodynamics (MHD). We compute transport…
We report an order-N approach to compute the Kubo Hall conductivity for disorderd two-dimensional systems reaching tens of millions of orbitals, and realistic values of the applied external magnetic fields (as low as a few Tesla). A…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
The degenerate free Fermi gas coupled to a random potential is used to compute a.c. conductivity in various dimensions. We first formally diagonalise the hamiltonian using an appropriate basis that is a functional of the disorder potential.…
The non-commutative theory of charge transport in mesoscopic aperiodic systems under magnetic fields, developed by Bellissard, Shulz-Baldes and collaborators in the 90's, is complemented with a practical numerical implementation. The…
Electromagnetic response is commonly computed in two languages: length-gauge molecular polarizabilities and velocity-gauge (Kubo) conductivities for periodic solids. We introduce a compact, gauge-invariant bridge that carries the same…
Recently we have introduced the microscopic response method (MRM) to compute the conductivity and Hall mobility for complex system with topological and thermal disorder, which is more convenient than the Kubo formula. We prove that for a…
We present GPUQT, a quantum transport code fully implemented on graphics processing units. Using this code, one can obtain intrinsic electronic transport properties of large systems described by a real-space tight-binding Hamiltonian…