Related papers: On the universality of spectroscopic constants of …
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
The Method of Continuous Molecular Fields is a universal approach to predict various properties of chemical compounds, in which molecules are represented by means of continuous fields (such as electrostatic, steric, electron density…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
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…
In the present paper, we studied a Dynamic Stochastic Block Model (DSBM) under the assumptions that the connection probabilities, as functions of time, are smooth and that at most $s$ nodes can switch their class memberships between two…
We use self-consistent mean-field methods in combination with the interacting boson model (IBM) of nuclei, to establish a linkage between universal energy density functionals (EDFs) and partial dynamical symmetry (PDS). An application to…
Characterizing the frequency-dependent response of amorphous systems and glasses can provide important insights into their physics. Here, we study the response of an electron glass, where Coulomb interactions are important and have…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
A major obstacle for computing optical spectra of solids is the lack of reliable approximations for capturing excitonic effects within time-dependent density-functional theory. We show that the trustful prediction of strongly bound…
Due to one of the most representative contributions to the energy in diatomic molecules being the vibrational, we consider the generalized Morse potential (GMP) as one of the typical potential of interaction for one-dimensional microscopic…
The supersymmetric standard model with supergravity-inspired soft breaking terms predicts a rich pectrum of sparticles to be discovered at the SSC, LHC and NLC. Because there are more supersymmetric particles than unknown parameters, one…
Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501…
This work demonstrates that quantum diffractive collisions, those that result in very small momentum and energy transfer, are universal. Specifically, the cumulative energy distribution transferred to an initially stationary sensor particle…
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…
Mathematical diffraction theory is concerned with the analysis of the diffraction image of a given structure and the corresponding inverse problem of structure determination. In recent years, the understanding of systems with continuous and…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Spectral densities connect correlation functions computed in quantum field theory to observables measured in experiments. For strongly-interacting theories, their non-perturbative determinations from lattice simulations are therefore of…
We derive a general relation between correlators of density of states fluctuations and density response functions. It applies equally to quantum chaotic systems of pure symmetry (unitary, orthogonal, and symplectic) as well as to the…