Related papers: A Correlation Method for Deriving UA Intra-Molecul…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
By using stochastic ensembles of walkers in physical and in one-body Hilbert spaces the recently proposed time-dependent quantum Monte Carlo (TDQMC) method offers the unique capability to calculate one-body density matrices at fully…
The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor…
Intermolecular correlations in liquid acetonitrile (CH3CN) have been revisited by calculating orientational correlation functions. In the present approach, hydrogen atoms are included, so that a concept applicable for molecules of (nearly)…
We use the Boltzmann-Uehling-Uhlenbeck model to simulate the dynamical evolution of heavy ion collisions and to compare the effects of two parametrizations of the momentum--dependent nuclear mean field that have identical properties in cold…
In this paper, the usual momentum- and coordinate-space distance criteria for creating nuclear clusters in transport simulations are addressed by using a dynamical, covariant description in an off-shell Boltzmann-Uehling-Uhlenbeck transport…
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…
Background: An accurate way to incorporate long range Coulomb interaction alongside short-range nuclear interaction has been a challenge for theoretical physicists. Purpose: In this paper, we propose a methodology based on the reference…
We study the spatial correlations of strongly interacting bosons in a ground state, confined in two-dimensional square and three-dimensional cubic lattice. Using combined Bogoliubov method and the quantum rotor approach, we map the…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…
Ultra-peripheral collisions (UPCs) involving relativistic heavy ions are a unique laboratory to study quantum correlations. The intense electromagnetic fields generate high rates of photonuclear interactions, including events involving…
The analysis of sound and vibrations is often performed in the frequency domain, implying the assumption of steady-state behaviour and time-harmonic excitation. External excitations, however, may be transient rather than time-harmonic,…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
A semiclassical theory of small oscillations is developed for nuclei that are subject to velocity-dependent forces in addition to the usual interatomic forces. When the velocity-dependent forces are due to a strong magnetic field, novel…
We present a method to probe the Out-of-Time-Order Correlators (OTOCs) of a general system by coupling it to a harmonic oscillator probe. When the system's degrees of freedom are traced out, the OTOCs imprint themselves on the generalized…
Using one-range addition theorems for noninteger n Slater type orbitals and Coulomb-Yukawa like correlated interaction potentials with noninteger indices obtained by the author with the help of complete orthonormal sets of exponential type…
Fermionic Molecular Dynamics (FMD) models a system of fermions by means of many-body states which are composed of antisymmetrized products of single-particle states. These consist of one or several Gaussians localized in coordinate and…
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…
We apply the classical field method to simulate the production of correlated atoms during the collision of two Bose-Einstein condensates. Our non-perturbative method includes the effect of quantum noise, and provides for the first time a…