Related papers: Visualizing Complex-Valued Molecular Orbitals
Orbital-related physics attracts growing interest in condensed matter research, but direct real-space access of the orbital degree of freedom is challenging. Here we report a first, real-space, imaging of a surface- assisted orbital ordered…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
We present a multilevel Monte Carlo simulation method for analysing multi-scale physical systems via a hierarchy of coarse-grained representations, to obtain numerically-exact results, at the most detailed level. We apply the method to a…
We describe a novel approach to prepare, detect and characterize magnetic quantum phases in ultra-cold spinor atoms loaded in optical superlattices. Our technique makes use of singlet-triplet spin manipulations in an array of isolated…
Electronic transitions in molecules due to absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to…
In complex plasmas, the behavior of freely floating micrometer sized particles is studied. The particles can be directly visualized and recorded by digital video cameras. To analyze the dynamics of single particles, reliable algorithms are…
We construct a class of periodic tilings of the plane, which corresponds to toroidal arrangements of trivalent atoms, with pentagonal, hexagonal and heptagonal rings. Each tiling is characterized by a set of four integers and determines a…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
Focusing on the efficient probe and manipulation of single-particle spin states, we investigate the coupled spin and orbital dynamics of a spin 1/2 particle in a harmonic potential subject to ultrastrong spin-orbit interaction and external…
Magneto-optical effect is a fundamental but broad concept in magnetic mediums. Here we propose a scheme for its quantum emulation using ultracold atoms. By representing the light-medium interaction in the quantum-emulation manner, the…
Conventional visualization tools such as phase diagrams and convex hulls are ill-suited to visualize multiple principal element alloys (MPEAs) due to their large compositional space that cannot be easily projected onto two dimensions. Here,…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
We describe all the localization observables of a quantum particle in a one-dimensional box in terms of sequences of unit vectors in a Hilbert space. An alternative representation in terms of positive semidefinite complex matrices is…
The new combined formulas have been established for the complex and real rotation-angular functions arising in the evaluation of two-center overlap integrals over arbitrary atomic orbitals in molecular coordinate system. These formulas can…
We analyse recently proposed physical implementations of a quantum computer based on polar molecules. A set of general requirements for a molecular system is presented, which would provide an optimal combination of quantum gate times,…
We describe a framework for interactive molecular dynamics in a multiuser virtual reality environment, combining rigorous cloud-mounted physical atomistic simulation with commodity virtual reality hardware, which we have made accessible to…
Geometric phases are a universal concept that underpins numerous phenomena involving multi-component wave fields. These polarization-dependent phases are inherent in interference effects, spin-orbit interaction phenomena, and topological…
We report on a new paradigm of information display that greatly extends the utility and versatility of current optoelectronic displays. The main innovation is to let a display of high refresh rate optically broadcast so-called atom frames,…
Natural orbitals, defined in electronic structure and quantum chemistry as the (molecular) orbitals diagonalizing the one-particle reduced density matrix of the ground state, have been conjectured for decades to be the perfect reference…
We study finite two dimensional spin lattices with definite geometry (spin billiards) demonstrating the display of collective integrable or chaotic dynamics depending on their shape. We show that such systems can be quantum simulated by…