Related papers: Alchemical harmonic approximation based potential …
Quantum nuclear effects and anharmonicity impact a wide range of functional materials and their properties. One of the most powerful techniques to model these effects is the Stochastic Self-Consistent Harmonic Approximation (SSCHA).…
Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct…
Dissociative electron attachment (DEA) is one of the processes that shows a strong coupling between the nuclear and electronic degrees of freedom in a molecule. This coupling results in an efficient transformation of the kinetic energy of…
We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…
In this study, we obtain the approximate analytical solutions of the radial Schrodinger equation for the New Generalized Morse-Like Potential in arbitrary dimensions by using the Nikiforov Uvarov Method. Energy eigenvalues and corresponding…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in…
Precise tracking and measurement of the energy carried by the individual magnetohydrodynamic (MHD) modes has important implications and utility in astrophysical and laboratory plasmas. Previously, this was only achievable in limited linear…
The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…
Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…
We examine the dipole approximated Pauli-Fierz Hamiltonians of the nonrelativistic QED. We assume that the Coulomb potential of the nuclei together with the Coulomb interaction between the electrons can be approximated by harmonic…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular binding energy into physically meaningful components. Here, we…
An interatomic potential for Al-Tb alloy around the composition of Al90Tb10 was developed using the deep neural network (DNN) learning method. The atomic configurations and the corresponding total potential energies and forces on each atom…
We analysed the dynamics of the positively charged ions of diatomic molecules (${\rm X_{2}^{+}}$ and ${\rm XY^{+}}$), in which the bond is realised by the single electron. We assumed that the atomic cores separated by the distance $R$ were…
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC) Hamiltonian for the calculation of ionization…
In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…
We present a data-driven approach for the prediction of the electric dipole moment of diatomic molecules, which is one of the most relevant molecular properties. In particular, we apply Gaussian process regression to a novel dataset to show…
Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…