Related papers: Atomic forces from Dirac-Kohn-Sham equations: Impl…
Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational…
In this work, the calculation of complexity on atomic systems is considered. In order to unveil the increasing of this statistical magnitude with the atomic number due to the relativistic effects, recently reported in [A. Borgoo, F. De…
We have designed a new method to fit the energy and atomic forces using a single artificial neural network (SANN) for any number of chemical species present in a molecular system. The traditional approach for fitting the potential energy…
Using the Finite Difference Time Domain method, we solve Maxwell's equations numerically and compute the distribution of electromagnetic fields and forces inside material media. The media are generally specified by their dielectric…
We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the GW approximation. This relationship allows us to derive compact equations for the RPA…
Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…
Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…
We present a dynamical framework for modeling the motion of point-like charged particles, with or without mass, in general external electromagnetic fields. A key feature of this formulation is the treatment of time coordinate as a dynamical…
We present an improved version of the Wong formula for heavy-ion fusion, where the parameters of the parabolic approximation of the Coulomb barrier are replaced by parameters of the l-dependent potential at an effective partial-wave. A…
The wave function of quantum mechanics is not a boost invariant and gauge invariant quantity. Correspondingly, reference frame dependence and gauge dependence are inherited to most of the elements of the usual formulation of quantum…
We propose a new Perturbation Theory framework that can be used to help with the projective solution of the Schr\"odinger equation for arbitrary wavefunctions. This Flexible Ansatz for N-body Perturbation Theory (FANPT) is based on our…
We investigate the gravitational form factors of a strongly coupled scalar theory that mimic the interaction between the nucleon and the pion. The non-perturbative calculation is based on the light-front Hamiltonian formalism. We…
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…
The enriched finite element basis -- wherein the finite element basis is enriched with atom-centered numerical functions -- has recently been shown to be a computationally efficient basis for systematically convergent all-electron DFT…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-zeta (QZ) size are required to adequately converge Kohn-Sham density functional theory (DFT) calculations towards the complete basis set limit. However,…
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…
The area of trapping the atoms or molecules using light has advanced tremendously in the last few decades. In contrast, the idea of controlling (not only trapping) the movement of atomic-sized particles using quantum mechanical matter waves…
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…