Related papers: Transport through correlated systems with density …
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
Adiabatic approximations in time-dependent density functional theory (TDDFT) will in general yield unphysical time-dependent shifts in the resonance positions of a system driven far from its ground-state. This spurious time-dependence is…
In this work we look at the quantum dynamics of the process known as either transport without transit (TWT), or coherent transfer of atomic population (CTAP), of a Bose-Einstein condensate from one well of a lattice potential to another,…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
Strongly disordered and strongly interacting quantum critical points are difficult to access with conventional field theoretic methods. They are, however, both experimentally important and theoretically interesting. In particular, they are…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
Linear-response time-dependent Density Functional Theory (LR-TDDFT) is a widely used method for accurately predicting the excited-state properties of physical systems. Previous works have attempted to accelerate LR-TDDFT using heterogeneous…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
Optimal transport (OT) and Schr{\"o}dinger bridge (SB) problems have emerged as powerful frameworks for transferring probability distributions with minimal cost. However, existing approaches typically focus on endpoint matching while…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
The degenerate Bose-Fermi (BF) mixtures in one dimension present a novel realization of two decoupled Luttinger liquids with bosonic and fermionic degrees of freedom at low temperatures. However, the transport properties of such decoupled…
Using the theory of diffusion in graphs, we propose a model to study mesoscopic transport through a diffusive quantum dot. The graph consists of three quasi-1D regions: a central region describing the dot, and two identical left- and right-…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…
In this paper, we study the emergence of a Landauer transport regime from the quantum-mechanical dynamics of free electrons in a disordered tight-binding chain, which is coupled to finite leads with open boundaries. Both partitioned and…
It is well-known experimentally that the positively-charged muon and the muonium atom may bind to molecules and solids, and through muon$'$s magnetic interaction with unpaired electrons, valuable information on the local environment…
At present there are two vastly different ab initio approaches to the description of the the many-body dynamics: the Density Functional Theory (DFT) and the functional integral (path integral) approaches. On one hand, if implemented…
Excitation energy transfer in light-harvesting aggregates is highly efficient, yet whether quantum coherence plays an operational role in transport remains debated. A central challenge is that coherence is usually inferred from…
The infinite-U Anderson model is applied to transport through a quantum dot. The current and density of states are obtained via the non-crossing approximation for two spin-degenerate levels weakly coupled to two leads. At low temperatures,…
The paper considers a coupled system of linear Boltzmann transport equations (BTE), and its Continuous Slowing Down Approximation (CSDA). This system can be used to model the relevant transport of particles used e.g. in dose calculation in…