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Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
The control of the interaction between several quantum emitters using nanophotonic structures holds great promise for quantum technology applications. However, the theoretical description of such processes for complex nanostructures is a…
Electrostatic potential fitting method (ESPF) is a powerful way of defining atomic charges derived from quantum density matrices fitted to reproduce a quantum mechanical charge distribution in the presence of an external electrostatic…
Electric charge detection by atomic force microscopy (AFM) with single- electron resolution (e-EFM) is a promising way to investigate the electronic level structure of individual quantum dots (QD). The oscillating AFM tip modulates the…
We show that scanning gate microscopy can be used for probing electron-electron interactions inside a nanostructure. We assume a simple model made of two non-interacting strips attached to an interacting nanosystem. In one of the strips,…
The contribution of the electron-electron interaction to conductivity is analyzed step by step in gated GaAs/InGaAs/GaAs heterostructures with different starting disorder. We demonstrate that the diffusion theory works down to $k_F l\simeq…
A major challenge in modelling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of the electrons, so that they can enter and leave the…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
Electrical measurement of nano-scale devices and structures requires skills and hardware to make nano-contacts. Such measurements have been difficult for number of laboratories due to cost of probe station and nano-probes. In the present…
Relativistic quantum molecular dynamics based on the relativistic mean field theory (RQMD.RMF) is extended by including momentum-dependent potential. The equation of state (EoS) dependence of the directed and the elliptic flow of protons in…
We demonstrate spatially-resolved measurements of spontaneous and stimulated electron-photon interactions in nanoscale optical near fields using electron energy-loss spectroscopy (EELS), cathodoluminescence spectroscopy (CL), and…
We present the design and implementation of a scanning probe microscope, which combines electrically detected magnetic resonance (EDMR) and (photo-)conductive atomic force microscopy ((p)cAFM). The integration of a 3-loop 2-gap X-band…
ElectroChemical Scanning Tunneling Microscopy (ECSTM) is gaining popularity as a tool to implement proof-of-concept single (bio)molecular transistors. The understanding of such systems requires a discussion of the mechanism of the…
We use a generalized master equation (GME) formalism to describe the non-equilibrium time-dependent transport of Coulomb interacting electrons through a short quantum wire connected to semi-infinite biased leads. The contact strength…
The electrical conductivity in dense plasmas can be calculated with the relaxation-time approximation provided that the interaction potential between the scattering electron and the ion is known. To date there has been considerable…
The Electric Dipole Moment of the electron (eEDM) is typically investigated in experiments using paramagnetic molecules. However, the physical observable in these searches consists in a linear combination of CP-violating interactions,…
This review of quantitative field emitter electrostatics, covering analytical, numerical and fitted-formula approaches, is thought the first of its kind. The review relates chiefly to situations where emitters operate in an electronically…
Stretchable conductors are of crucial relevance for emerging technologies such as wearable electronics, low-invasive bioelectronic implants or soft actuators for robotics. A critical issue for their development regards the understanding of…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to act directly on the electronic structure of the system…