Related papers: Local operator partitioning of electronic energy f…

The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…

We utilize simulations of electron scattering by a chain of dynamical quantum spins, to analyze the interplay between the spin transfer effect and the magnetization dynamics. We show that the complex interactions between the spin-polarized…

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…

Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…

For electron-phonon Hamiltonians with the couplings linear in the phonon operators we construct a class of unitary transformations that separate the normal modes into two groups. The modes in the first group interact with the electronic…

Recent experiments have shown that highly efficient energy transfer can take place in organic nanocrystals at extremely low acceptor densities. This striking phenomenon has been ascribed to the formation of exciton polaritons thanks to the…

Number partitioning is an NP-complete problem of combinatorial optimization. A statistical mechanics analysis reveals the existence of a phase transition that separates the easy from the hard to solve instances and that reflects the…

By employing single charge injections with an atomic force microscope, we investigated redox reactions of a molecule on a multilayer insulating film. First, we charged the molecule positively by attaching a single hole. Then we neutralized…

The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…

We present a detailed theoretical study of the transfer of electronic excitation energy through the Fenna-Matthews-Olson (FMO) pigment-protein complex, using the new developed modified scaled hierarchical approach [Shi Q. et al, J Chem Phys…

Microparticle laser fragmentation in liquids has emerged as a promising approach to generate nanoparticles with high efficiency. Despite its advantages, the underlying fragmentation mechanisms, their connection to the nanoparticle size…

We present a polynomial-time quantum algorithm for obtaining the energy spectrum of a physical system, i.e. the differences between the eigenvalues of the system's Hamiltonian, provided that the spectrum of interest contains at most a…

Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for…

The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…

Quantum entanglement lies at the heart of quantum mechanics in both fundamental and practical aspects. The entanglement of quantum states has been studied widely, however, the entanglement of operators has not been studied much in spite of…

The ability to emit and control single electrons in a dynamical manner enables their use in electron quantum optics and sensing. To characterize the electron states emitted with energy far above the Fermi energy, a dynamic barrier has been…

The theory of energy transfer dynamics of a pair of donor and acceptor molecules located in the plasmonic hot spots is developed by means of the master equation approach and the electromagnetic Green's tensor technique. A nonlocal effect…

We study a simple quantum mechanical symmetric donor-acceptor model for electron transfer (ET) with coupling to internal deformations. The model contains several basic properties found in biological ET in enzymes and photosynthetic centers;…

In the field of quantum chemistry, the variational quantum eigensolver (VQE) has emerged as a highly promising approach to determine molecular energies and properties within the noisy intermediate-scale quantum (NISQ) era. The central…

Molecular machines composed of coupled subsystems transduce free energy between different external reservoirs, in the process internally transducing energy and information. While subsystem efficiencies of these molecular machines have been…