Related papers: Efficient first principles simulation of electron …
Considerable inroads have recently been made on algorithms to determine the sample potential from four-dimensional scanning transmission electron microscopy data from thick samples where multiple scattering cannot be neglected. This paper…
We show that radiation damage to unstained biological specimens is not an intractable problem in electron microscopy. When a structural hypothesis of a specimen is available, quantum mechanical principles allow us to verify the hypothesis…
One of the astounding consequences of quantum mechanics is that it allows the detection of a target using an incident probe, with only a low probability of interaction of the probe and the target. This 'quantum weirdness' could be applied…
The current capacity of computers makes it possible to perform simulations of small systems with portable, explicit-solvent potentials achieving high degree of accuracy. However, simplified models must be employed to exploit the behaviour…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
This paper models light scattering through flat surfaces with finite transmission, reflection and absorption rates, with wave packets approaching the mirror from both sides. While using the same notion of photons as in free space, our model…
We perform first-principle calculations of electron-nucleus scattering on $^3$He and $^3$H using the Green's function Monte Carlo method and two approaches based on the factorization of the final hadronic state: the spectral-function…
We describe a method for calculating the probability with which the wall of a plasma absorbs an electron at low energy. The method, based on an invariant embedding principle, expresses the electron absorption probability as the probability…
A number of visions for a new generation of dose-efficient electron microscopes have been advanced. These proposals, while inspired by quantum principles, make little contact with the broader field of quantum metrology. We discuss a…
An effective mass based model accounting for the conduction band quantization in a high aspect ratio semiconductor nanotip is developed to describe injected electron transport and subsequent electron emission from the nanotip. A transfer…
Imaging the quantum motion of electrons not only in real-time, but also in real-space is essential to understand for example bond breaking and formation in molecules, and charge migration in peptides and biological systems. Time-resolved…
Narrow bandwidth, high energy photon sources can be generated by Thomson scattering of laser light from energetic electrons, and detailed control of the interaction is needed to produce high quality sources. We present analytic calculations…
We develop a non-perturbative approach to simulating scattering on classical and quantum computers, in which the initial and final states contain a fixed number of composite particles. The construction is designed to mimic a particle…
We combine Newton's variational method with ideas from eigenvector continuation to construct a fast & accurate emulator for two-body scattering observables. The emulator will facilitate the application of rigorous statistical methods for…
Three-dimensional charge density maps computed by first-principles methods provide information about atom positions and the bonds between them, data which is particularly valuable when trying to understand the properties of point defects,…
Nowadays, modern electron microscopes deliver images at atomic scale. The precise atomic structure encodes information about material properties. Thus, an important ingredient in the image analysis is to locate the centers of the atoms…
In recent years, applications of quantum simulation have been developed to study properties of strongly interacting theories. This has been driven by two factors: on the one hand, needs from theorists to have access to physical observables…
Based on an invariant embedding principle for the backscattering function we calculate the electron emission yield for metal surfaces at very low electron impact energies. Solving the embedding equation within a quasi-isotropic…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Ultracold quantum gases offer unique possibilities to study interacting many-body quantum systems. Probing and manipulating such systems with ever increasing degree of control requires novel experimental techniques. Scanning electron…