Related papers: Molecular orbital tomography beyond the plane wave…
Photoemission orbital tomography (POT) from photoelectron momentum maps (PMMs) has enabled detailed analysis of the shape and energy of molecular orbitals in the adsorbed state. This study proposes a new POT method based on the PhaseLift.…
Molecular orbital (MO) is one of the most fundamental concepts for molecules, relating to all branches of chemistry, while scanning tunneling microscopy (STM) has been widely recognized for its potential to measure the spatial distribution…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
We investigate the alignment-dependent high-order harmonic spectrum generated from nonadiabatically aligned molecules around the first half rotational revival. It is found that the evolution of the molecular alignment is encoded in the…
Recent measurements on high-order harmonic generation (HHG) from N$_2$ aligned perpendicular to the driving laser polarization [B. K. McFarland {\it el al}, Science {\bf 322}, 1232 (2008)] have shown a maximum at the rotational…
An important goal in molecular physics and chemistry today is to obtain structure-dependent information about molecular function to obtain a deeper understanding into chemical reactions. However, until now, asymmetric tops, which comprise…
Light with helical phase structures, carrying quantized orbital angular momentum (OAM), has many applications in both classical and quantum optics, such as high-capacity optical communications and quantum information processing. Frequency…
In contrast to the standard quantum state tomography, the direct tomography seeks the direct access to the complex values of the wave function at particular positions (i.e., the expansion coefficient in a fixed basis). Originally put…
Methods of preparation and analysis of structured waves of light, electrons, and atoms have been advancing rapidly. Despite the proven power of neutrons for material characterization and studies of fundamental physics, neutron science has…
Quantum cosmology uses a wave function to model the universe, but finding solutions for this poses a problem as it is difficult to define the boundary conditions or identify the correct path for a path integral. We begin the discussion by…
Imaging structures at the molecular level is a fast developing interdisciplinary research field that spans across the boundaries of physics and chemistry. High spatial resolution images of molecules can be obtained with photons or ultrafast…
The generation of high harmonics in laser-irradiated light homonuclear diatomics (H2+, N2 and O2) compared to that in atomic counterparts (of nearly identical binding energy) is studied within the velocity gauge version of conventional…
We study the contributions of off-resonant transitions to the dynamics of a system of N multilevel atoms sharing one excitation and interacting with the quantized vector electromagnetic field. The Rotating Wave Approximation significantly…
A molecule can be optically accelerated to rotate unidirectionally at a frequency of a few terahertzes which is many orders higher than the classical mechanical rotor. Such a photon-induced ultrafast molecular unidirectional rotation has…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
We investigate the use of light beams carrying orbital angular momentum (OAM) in the context of high harmonic generation (HHG) within semiconductor crystals. Our contribution deals with the transfer and conservation of OAM in the…
Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…
On the basis of the Lorentz equations of motion, the orbit of a charge driven by a generic E.M. field with planar symmetry is formulated and analyzed within the framework of a Lorentzian geometry with a curvature whose order of magnitude is…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
Tracing the modifications of molecules in surface chemical reactions benefits from the possibility to image their orbitals. While delocalized frontier orbitals with {\pi}-character are imaged routinely with photoemission orbital tomography,…