Related papers: Topological and AIM analyses beyond the Born-Oppen…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
Despite being the main tool to visualize molecules at the atomic scale, AFM with CO-functionalized metal tips is unable to chemically identify the observed molecules. Here we present a strategy to address this challenging task using deep…
Quantum machine learning algorithms, the extensions of machine learning to quantum regimes, are believed to be more powerful as they leverage the power of quantum properties. Quantum machine learning methods have been employed to solve…
One of the most promising applications of quantum computing is simulating quantum many-body systems. However, there is still a need for methods to efficiently investigate these systems in a native way, capturing their full complexity. Here,…
Atom-molecule equilibrium for molecular formation processes is discussed for boson-fermion, fermion-fermion, and boson-boson mixtures of ultracold atomic gases in the framework of quasichemical equilibrium theory. After presentation of the…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
Topological quantum matter represents a flexible playground to engineer unconventional excitations. While non-interacting topological single-particle systems have been studied in detail, topology in quantum many-body systems remains an open…
We propose a fast and non-destructive spectroscopic method for single molecular ions that implements quantum logic schemes between an atomic ion and the molecular ion of interest. Our proposal relies on a hybrid coherent manipulation of the…
The energy spectrum, atom-dimer scattering length, and atom-trimer scattering length for systems of three and four ultracold atoms with $\delta$-function interactions in one dimension are presented as a function of the relative mass ratio…
The study of open quantum systems has become increasingly important in the past years, as the ability to control quantum coherence on a single particle level has been developed in a wide variety of physical systems. In quantum optics, the…
In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important…
Quantum process tomography conventionally uses a multitude of initial quantum states and then performs state tomography on the process output. Here we propose and study an alternative approach which requires only a single (or few) known…
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While…
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…
The maturation of analytical derivative theory over the past few decades has enabled classical electronic structure theory to provide accurate and efficient predictions of a wide variety of observable properties. However, classical…
We develop a mixed quantum-classical framework, dubbed the Moving Born-Oppenheimer Approximation (MBOA), to describe the dynamics of slow degrees of freedom (DOFs) coupled to fast ones. As in the Born-Oppenheimer Approximation (BOA), the…
The atomic volume and surface are important geometric quantities for calculating various macroscopic physical quantities from atomic models. This paper proposes a new analytical method to calculate the atomic volumes and surfaces of a metal…
Operando/in-situ liquid cell transmission electron microscopy (LCTEM) allows for real time imaging of dynamic nanoscale liquid-based processes. However, due to the thick liquid cell of traditional LCTEM holders and thus scattering of the…
Quantum computers and simulators offer unparalleled capabilities of probing quantum many-body states, by obtaining snapshots of the many-body wave function via collective projective measurements. The probability distribution obtained by…
Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used.…