相关论文: Electronic Energy Transfer: Localized Operator Par…

An efficient computational algorithm to implement a local operator approach to partitioning electronic energy in general molecular systems is presented. This approach, which rigorously defines the electronic energy on any subsystem within a…

The localized operator partitioning method [Y. Khan and P. Brumer, J. Chem. Phys. 137, 194112 (2012)] rigorously defines the electronic energy on any subsystem within a molecule and gives a precise meaning to the subsystem ground and…

In this thesis, we focus on the energetic analysis within autonomous quantum systems. To this aim, we propose a novel and general formalism for a dynamic description of the energy exchanges between interacting subsystems. From the Schmidt…

A model Hamiltonian is proposed in order to understand the localization-delocalization transition in a quantum dot, where there are two gate voltages: top and side. Considering energetically favorable degrees of freedom only, we achieve a…

Electron transport through disordered quasi one-dimensional quantum systems is studied. Decoherence is taken into account by a spatial distribution of virtual reservoirs, which represent local interactions of the conduction electrons with…

We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…

We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…

Energy transfer between quantum systems can either be achieved through an effective unitary interaction or through the generation of entanglement. This observation defines two types of energy exchange: unitary and correlation energy. Here…

Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…

Electron transport in realistic physical and chemical systems often involves the non-trivial exchange of energy with a large environment, requiring the definition and treatment of open quantum systems. Because the time evolution of an open…

For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such kind of problems, we develop a general solution…

It is shown that energy transfer in a homogeneous fully connected quantum network is assisted by a decohering interaction with environmental spins. Analytic expressions for the transfer probabilities are obtained for the zero temperature…

Single-electron capacitance spectroscopy precisely measures the energies required to add individual electrons to a quantum dot. The spatial extent of electronic wavefunctions is probed by investigating the dependence of these energies on…

A new statistical model for the combined effects of decoherence, energy redistribution and dissipation on electron transport in large quantum systems is introduced. The essential idea is to consider the electron phase information to be lost…

We study the excitation transfer across a fully connected quantum network whose sites energies can be artificially designed. Starting from a simplified model of a broadly-studied physical system, we systematically optimize its local…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…

We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic…

Collective behaviour of the components of a quantum system can significantly alter the rates of dynamical processes within the system. A paradigmatic collective effect is superradiance, the enhancement in the rate that radiation is emitted…

We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…

Light-harvesting via the transport and trapping of optically-induced electronic excitations is of fundamental interest to the design of new energy efficient quantum technologies. Using a paradigmatic quantum optical model, we study the…