Related papers: Disordered Crystals from First Principles II: Tran…
Continuous quantum phase transitions are widely assumed and frequently observed in various systems of quantum particles or spins. Their characteristic trait involves scaling laws governing a second-order, gradual suppression of the order…
We use a Kubo formalism to calculate both A.C. conductivity and D.C. transport properties of a dirty nodal loop semimetal. The optical conductivity as a function of photon energy $\Omega $, exhibits an extended flat background $\sigma^{BG}$…
An efficient computational methodology is used to explore charge transport properties in chemically-modified (and randomly disordered) graphene-based materials. The Hamiltonians of various complex forms of graphene are constructed using…
Exploring the transport properties of different materials brings new avenue for basic understanding of emergent phenomena and practical applications in many different fields. Here, we report a program named as TRACK (TRAnsport properties…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical…
Unprecedented control over the manufacture of electronic devices on nanometer scale has allowed to perform highly controllable and fine-tuned experiments in the quantum regime where exotic effects can nowadays be measured. In quantum dot…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
Proton ordering in water ice is a paradigmatic order-disorder transition in a locally constrained system. The ice rules require exactly two hydrogens close to each oxygen, restricting the disorder to an exponentially large yet strongly…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
We investigate the ExB diffusion of fusion born \alpha particles in tokamak plasmas. We determine the transport regimes for a realistic model that has the characteristics of the ion temperature gradient (ITG) or of the trapped electron…
We explore the finite bias DC differential conductance of a correlated quantum dot under the influence of an AC field, from the low-temperature Kondo to the finite temperature Coulomb blockade regime. Real-time simulations are performed…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
The interaction between an atom moving in a model double-well potential and the conduction electrons is treated using renormalization group methods in next-to-leading logarithmic order. A large number of excited states is taken into account…
We use the Kubo response functions to calculate the electrical and thermal conductivity and Seebeck coefficient at low temperatures and frequencies in the quantum-critical region for fermions on a lattice. The theory uses scattering of the…
A two-fold analysis of electromagnetic core tokamak instabilities in the framework of the gyrokinetic theory is presented. First principle theoretical foundations of the gyrokinetic theory are used to explain and justify the numerical…
An appropriately parameterized compact analytical equation (APAE) is suggested to account for charge carrier mobility in organic disordered semiconductors (ODSs). This equation correctly reproduces the effects of temperature $T$, carrier…
Structure differences of isotopically different dodecaborides LuNB12 (N = 10, 11, natural) and their impact on thermal and charge transport characteristics of the crystals have been first discovered. Atomic displacement parameters (ADPs) of…
We numerically investigate the transport properties of disordered interacting electrons in three dimensions in the metallic as well as in the insulating phases. The disordered many-particle problem is modeled by the quantum Coulomb glass…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…