Related papers: Exciton coherence lifetimes from electronic struct…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
I investigate energy transfer in a donor-acceptor pair beyond weak system-bath coupling. I identify a transition from coherent to incoherent dynamics with increasing temperature, due to multi-phonon effects not captured by a standard…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
We present an extension of the work of D'Amato and Pastawski on electron transport in a one-dimensional conductor modeled by the tight binding lattice Hamiltonian and in which inelastic scattering is incorporated by connecting each site of…
Addressing the role of quantum coherence in the interplay between the different matter constituents (electrons, phonons and spin) is a critical step towards understanding transition metal oxides and design complex materials with new…
Within the frame of quantum dissipation theory, we develop a new hierarchical equations of motion theory, combined with the small polaron transformation. We fully investigate the electron transport of a single attractive impurity system…
We investigate the transport of excitations through a chain of atoms with non-local dissipation introduced through coupling to additional short-lived states. The system is described by an effective spin-1/2 model where the ratio of the…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
Fluctuations in the energy gap and coupling constants in and between chromophores can play important role in the absorption and energy transfer across a collection of two level systems. In a noisy environment, fluctuations can control…
We theoretically show that the initial coherence plays a crucial role in enhancing the speed of excitation energy transfer (EET) in Fenna-Matthews-Olson (FMO) complex. We choose a simplistic eight-level model considering all the…
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings between them, calculated at a chosen level of theory, yet…
We analyze the time-resolved energy transport and the entropy production in ac-driven quantum coherent electron systems coupled to multiple reservoirs at finite temperature. At slow driving we formulate the first and second laws of…
Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering…
We show how to create long range interactions between alkali-atoms in different hyper-fine ground states, allowing coherent electronic quantum state migration. The scheme uses off resonant dressing with atomic Rydberg states, exploiting the…
The electrical conductivity is calculated for regular inhomogeneous two component isotropic medium in which droplets of one phase with conductivity sigma_2 are embedded in another, with conductivity sigma_1. An expression is formulated…
In this work, we study a hybrid quantum system composed of a quantum battery and a coherence-driven charger interacting with a Quantum Autonomous Thermal Machine (QATM). The QATM, made of two qubits, each coupled to Markovian bosonic…
Strong coupling between excitons and confined modes of light presents a promising pathway to tunable and enhanced energy transport in organic materials. By forming hybrid light-matter quasiparticles, exciton-polaritons, electronic…
We explore an asymmetric two-fermion Hubbard dimer to test the accuracy of the adiabatic approximation of time-dependent density functional theory in modelling time-resolved charge transfer. We show that the model shares essential features…
We use semiclassical Boltzmann transport theory to analytically study the electronic contribution to the linear thermoelectric response of anisotropic two-dimensional materials subjected to a perpendicular magnetic field. Conventional…
We simulate the long-range inter-complex electronic energy transfer in Photosystem II -- from the antenna complex, via a core complex, to the reaction center -- using a non-Markovian (ZOFE) quantum master equation description that allows us…