相关论文: Revealing molecular orbital gating by transition-v…
Hong-Ou-Mandel (HOM) interference between independent photon sources (HOMI-IPS) is the fundamental block for quantum information processing, such as quantum gate, Shor's algorithm, Boson sampling, etc. All the previous HOMI-IPS experiments…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
In this work we theoretically study steady state thermoelectric transport through a single-molecule junction with a long chain-like bridge. Electron transmission through the system is computed using a tight-binding model for the bridge. We…
Time-resolved photoemission orbital tomography (tr-POT) offers unique possibilities for tracing molecular electron dynamics. The recorded pump-induced changes of the angle-resolved photoemission intensities allow to characterize unoccupied…
We present a theoretical study of the electronic transport through single-molecule junctions incorporating a Pt6 metal cluster bound within an organic framework. We show that the insertion of this molecule between a pair of electrodes leads…
This tutorial presents the most important aspects of the molecular self-probing paradigm, which views the process of high harmonic generation as "a molecule being probed by one of its own electrons". Since the properties of the electron…
Transistors are key elements for enabling computational hardware in both classical and quantum domains. Here, we propose a voltage-gated spin transistor using itinerant electrons in the Hubbard model which acts at the level of single…
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…
A new approach to approximate the kinetic-energy-functional dependent component ($v_t[\rho_A,\rho_B](\vec{r})$) of the effective potential in one-electron equations for orbitals embedded in a frozen density environment (Eqs. 20-21 in…
A single-electron transistor has been realized in a Ga[Al]As heterostructure by oxidizing lines in the GaAs cap layer with an atomic force microscope. The oxide lines define the boundaries of the quantum dot, the in-plane gate electrodes,…
The time-dependent Mott transition in a periodic Anderson model with off-site, nearest-neighbor hybridization is studied within the framework of nonequilibrium self-energy functional theory. Using the two-site dynamical-impurity…
The quantum phase transition in an atom-molecule conversion system with atomic hopping between different hyperfine states is studied. In mean field approximation, we give the phase diagram whose phase boundary only depends on the atomic…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…
While direct hot-carrier transfer can increase photo-catalytic activity, it is difficult to discern experimentally and competes with several other mechanisms. To shed light on these aspects, here, we model from first principles hot-carrier…
Controlling light at the level of individual photons has led to advances in fields ranging from quantum information and precision sensing to fundamental tests of quantum mechanics. A central development that followed the advent of single…
An atomtronic transistor circuit is used to realize a driven matterwave oscillator. The transistor consists of Source and Drain regions separated by a narrow Gate well. Quasi-steady-state behavior is determined from a thermodynamic model,…
Spin-crossover (SCO) molecules are versatile magnetic switches with applications in molecular electronics and spintronics. Downscaling devices to the single-molecule level remains, however, a challenging task since the switching mechanism…
The halo model (HM) describes the inhomogeneous universe as a collection of halos. The full nonlinear power spectrum of the universe is well approximated by the HM, whose prediction can be easily computed without lengthy numerical…
We present a simple quantum mechanical model describing excited rotational states of molecules in superfluid helium nanodroplets, as recently studied in non-adiabatic molecular alignment experiments [Cherepanov et al., Phys. Rev. A 104,…
We consider tunneling transport through a Mn$_{12}$ molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wavefunctions from Kohn-Sham orbitals allows for the determination of…