Related papers: Accurate molecular polarizabilities with coupled-c…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
We develop a new method to describe electromagnetic observables of open-shell nuclei with two nucleons outside a closed shell. This approach combines the equation-of-motion coupled-cluster method for such systems and the Lorentz integral…
The dielectric behavior of a linear cluster of two or more living cells connected by tight junctions is analyzed using a spectral method. The polarizability of this system is obtained as an expansion over the eigenmodes of the linear…
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate…
We employ the closed-shell perturbed relativistic coupled-cluster (RCC) theory developed by us earlier [Phys. Rev. A {\bf 77}, 062516 (2008)] to evaluate the ground state static electric dipole polarizabilities (\alpha s) of several atomic…
We present a model for molecular materials made up of polar and polarizable molecular units. A simple two state model is adopted for each molecular site and only classical intermolecular interactions are accounted for, neglecting any…
The relativistic coupled-cluster (RCC) theory has been applied recently to a number of heavy molecules to determine their properties very accurately. Since it demands large computational resources, the method is often approximated to…
Ferroelectricity in atomically thin bilayer structures has been recently predicted1 and measured[2-4] in two-dimensional (2D) materials with hexagonal non-centrosymmetric unit-cells. Interestingly, the crystal symmetry translates lateral…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…
Machine learning is rapidly accelerating materials and chemical discovery, but most current models target energies, forces, or selected molecular properties rather than the underlying many-body electronic structure. Learning…
In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering…
A novel hybrid method based on Mie theory and the Discrete Dipole Approximation (DDA) was developed to study the microscopic parameters governing the optical response of tunable photonic crystals (PC). The method is based on a two-step…
Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…
We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
We present precise values of electric polarizabilities for the ground state of Zn due to second-order dipole and quadrupole interactions, and due to third-order dipole-quadrupole interactions. These quantities are evaluated in the linear…