Related papers: Correlation-Driven Phenomena in Periodic Molecular…
Periodically driven systems can host many interesting and intriguing phenomena. The irradiated two-dimensional Dirac systems, driven by circularly polarized light, are the most attractive thanks to intuitive physical view of the absorption…
The conductance of an open quench-disordered two-dimensional (2D) electron system subject to an in-plane magnetic field is calculated within the framework of conventional Fermi liquid theory applied to actually a three-dimensional system of…
We propose a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), which generalizes the recently developed staggered mesh method for periodic second order…
Correlation among particles in finite quantum systems leads to complex behaviour and novel states of matter. One remarkable example is predicted to occur in a semiconductor quantum dot (QD) where at vanishing density the Coulomb correlation…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
We calculate the conductance of atomic chains as a function of their length. Using the Density Matrix Renormalization Group algorithm for a many-body model which takes into account electron-electron interactions and the shape of the…
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…
An approximate method to quantify the mass dependence of the number of two-nucleon (2N) short-range correlations (SRC) in nuclei is suggested. The proposed method relies on the concept of the "local nuclear character" of the SRC. We…
The active galactic nuclei (AGN) are among the most powerful sources with an inherent, pronounced and random variation of brightness. The randomness of their time series is so subtle as to blur the border between aperiodic fluctuations and…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
Properties of the "electron gas" - in which conduction electrons interact by means of Coulomb forces but ionic potentials are neglected - change dramatically depending on the balance between kinetic energy and Coulomb repulsion. The limits…
Molecular dynamics simulations (MDS) face challenges, including resource-heavy computations and the need to manually scan outputs to detect "interesting events," such as the formation and persistence of hydrogen bonds between atoms of…
Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffices to determine the energy and other key properties. Recent…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
Two-molecule theory refers to a class of microscopic, self-consistent field theories for the radial distribution function in classical molecular liquids. The version examined here can be considered as one of the very few formally derived…
This is a sequel to an earlier article on the theory of angular correlation for double photoionization. Here we consider the two-step double photoionization of a rare gas atom under the influence of a polarized photon beam described by…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
Electronic effects are believed to be important in high--energy radiation damage processes where high electronic temperature is expected, yet their effects are not currently understood. Here, we perform molecular dynamics simulations of…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
With a semiclassical quasi-static model we achieve an insight into the complex dynamics of two correlated electrons under the combined influence of a two-center Coulomb potential and an intense laser field. The model calculation is able to…