Related papers: Time evolution of natural orbitals in ab initio mo…
We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our…
In this paper we explore collisional ionization and time-evolving photoionization in the, X-ray discovered, ionized absorbers in Seyfert galaxies. These absorbers show temporal changes inconsistent with simple equilibrium models. We develop…
Photoelectron Angular Distributions (PADs) resulting from 800 nm and 1300 nm strong field ionization of impulsively aligned CF$_3$I molecules were analyzed using time-dependent density functional theory (TDDFT). The normalized difference…
We continue our investigation of multi-partite open quantum systems comprising layers of structure using the atom-field-medium interactions as a familiarly important example. Same as in Paper I~\cite{HH24} we consider a system of $N$…
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently proposed neural-network-assisted approach…
Over the course of the recent decades, $N$-body simulations have become a standard tool for quantifying the gravitational perturbations that ensue in planet-forming disks. Within the context of such simulations, massive non-central bodies…
We introduce the concept of natural super-orbitals for many-body operators, defined as the eigenvectors of the one-body super-density matrix associated with a vectorized operator. We relate these objects to measures of non-Gaussianity of…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
It is well known that reflection of a Gaussian light beam ($\text{TEM}_{00}$) by a planar dielectric interface leads to four beam shifts when compared to the geometrical-optics prediction. These are the spatial Goos-H\"{a}nchen (GH) shift,…
Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…
Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…
Interacting-Particle Reaction Dynamics (iPRD) simulates the spatiotemporal evolution of particles that experience interaction forces and can react with one another. The combination of interaction forces and reactions enable a wide range of…
The ground state geometries of some small clusters have been obtained via ab initio molecular dynamical simulations by employing density based energy functionals. The approximate kinetic energy functionals that have been employed are the…
An iterative orbital interaction (iOI) approach is proposed to solve, in a bottom-up fashion, the self-consistent field problem in quantum chemistry. While it belongs grossly to the family of fragment-based quantum chemical methods, iOI is…
Chemical reactions in multidimensional systems are often described by a rank-1 saddle, whose stable and unstable manifolds intersect in the normally hyperbolic invariant manifold (NHIM). Trajectories started on the NHIM in principle never…
We provide a dynamical interpretation of the recently identified `roaming' mechanism for molecular dissociation reactions in terms of geometrical structures in phase space. These are NHIMs (Normally Hyperbolic Invariant Manifolds) and their…
In the groupoid approach to noncommutative quantization of gravity, gravitational field is quantized in terms of a C*-algebra A of complex valued funcions on a groupoid G (with convolution as multiplication). In the noncommutative quantum…
The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, such as ab initio wave-function (WF)…
Based on a microscopic transport model, we study the origin of nonstatistical Intermediate Mass Fragment ($IMF$) production in semicentral heavy ion collisions at the Fermi energies. We show that a fast, dynamical $IMF$ formation process,…
We present a new non-adiabatic ring polymer molecular dynamics (NRPMD) method based on the spin mapping formalism, which we refer to as the spin-mapping NRPMD (SM-NRPMD) approach. We derive the path-integral partition function expression…