Related papers: Molecule-specific Uncertainty Quantification in Qu…
Collective orders and photo-induced phase transitions in quantum matter can evolve on timescales which are orders of magnitude slower than the femtosecond processes related to electronic motion in the solid. Quantum Boltzmann equations can…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtaining accurate potential energy surfaces is limited by the…
Core-electron x-ray photoelectron spectroscopy is a powerful technique for studying the electronic structure and chemical composition of molecules, solids and surfaces. However, the interpretation of measured spectra and the assignment of…
In the book the mathematical methods of nuclear cross sections and phases of elastic scattering, energy and characteristics of bound states in two- and three-particle nuclear systems, when the potentials of interaction contain not only…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
A benchmark-quality potential energy curve is reported for the H$_3$ system in collinear nuclear configurations. The electronic Schr\"odinger equation is solved using explicitly correlated Gaussian (ECG) basis functions using an optimized…
The physical reasons in favour of a two dimensional topological model of quantum electrodynamics are discussed. It is shown that in accord with this model there is a new uncertainty relation for photon which is compatible with QED.
While historically many quantum mechanical simulations of molecular dynamics have relied on the Born-Oppenheimer approximation to separate electronic and nuclear behavior, recently a lot of interest has arisen towards quantum effects in…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design. Recently, machine learning techniques have emerged as a powerful…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…
Determining the structure and following the structural evolution of molecules undergoing chemical reactions is one of the key goals of ultrafast molecular physics and chemistry. Recently, Coulomb explosion imaging has emerged as a promising…
We use an exact solution of the elastic membrane shape equation, representing the curvature, which will serve as a quantum potential in the quantum mechanical two dimensional Schrodinger equation for a (quasi-) particle on the surface of…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
Spectroscopy is a crucial laboratory technique for understanding quantum systems through their interactions with electromagnetic radiation. Particularly, spectroscopy is capable of revealing the physical structure of molecules, leading to…
Quantum electrodynamics near a boundary is investigated by considering the inertial mass shift of an electron near a dielectric or conducting surface. We show that in all tractable cases the shift can be written in terms of integrals over…