Related papers: Time evolution of natural orbitals in ab initio mo…
Equilibrium structures determine material properties and biochemical functions. We propose to machine learn phase-space averages, conventionally obtained by {\em ab initio} or force-field based molecular dynamics (MD) or Monte Carlo…
We have recently proposed a Nonequilibrium Green's Function (NEGF) approach to include Auger decay processes in the ultrafast charge dynamics of photoionized molecules. Within the so called Generalized Kadanoff-Baym Ansatz the fundamental…
The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-$\zeta$…
We develop a waveform model to describe the inspiral, merger and ringdown of binary systems with comparable and intermediate mass-ratios. This model incorporates first-order conservative self-force corrections to the energy and angular…
We present an analytic model of thermal state-to-state rotationally inelastic collisions of polar molecules in electric fields. The model is based on the Fraunhofer scattering of matter waves and requires Legendre moments characterizing the…
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…
The relation between ab initio molecular dynamics formalism and the electron-phonon interaction formalism [P.B. Allen and V. Heine, J. Phys. C 9, 2305 (1976)] is explored. The fundamental quantity obtained in the AIMD formalism - total…
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
Recent observational surveys of trans-neptunian binary (TNB) systems have dramatically increased the number of known mutual orbits. Our Kozai Cycle Tidal Friction (KCTF) simulations of synthetic trans-neptunian binaries show that tidal…
We investigated the high-order harmonic generation (HHG) process of diatomic molecular ion $\mathrm{H}_2^+$ in non-Born-Oppenheimer approximations. The corresponding three-dimensional time-dependent Schr\"odinger equation is solved with…
Recently introduced time-dependent renormalized-natural orbital theory (TDRNOT) is extended towards a multi-component approach in order to describe H$_2^+$ beyond the Born-Oppenheimer approximation. Two kinds of natural orbitals, describing…
We investigate the time evolution process of one selected (initially prepared by optical pumping) vibrational molecular state, coupled to all other intra-molecular vibrational states of the same molecule, and also to its environment.…
Some mechanical systems, that are modeled to have inelastic collisions, nonetheless possess energy-conserving intermittent-contact solutions, known as collisionless solutions. Such a solution, representing a persistent hopping or walking…
Second-generation Car--Parrinello \textit{ab initio} molecular dynamics (CP2G AIMD) combines a Born--Oppenheimer-like nuclear equation of motion with a predictor-corrector propagation of the one-particle density matrix and a modified…
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…
We develop a mixed quantum-classical framework, dubbed the Moving Born-Oppenheimer Approximation (MBOA), to describe the dynamics of slow degrees of freedom (DOFs) coupled to fast ones. As in the Born-Oppenheimer Approximation (BOA), the…
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…