Related papers: Hydrogen-Atom Electronic Basis Sets for Multicompo…
We report a numerical study of the equation of state of crystalline body-centered-cubic (BCC) hydrogen, tackled with a variety of complementary many-body wave function methods. These include continuum stochastic techniques of fixed-node…
We present a new application of the Generator Coordinate Method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluctuations as an important generator coordinate responsible for…
The problem of calculating the electron-positively charged particle correlation energy poses a challenge in the field of quantum chemistry beyond the adiabatic approximation. In this study, a toy model called Exotic Harmonium is developed…
We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
In hydrogen bonded systems, nuclear quantum effects such as zero-point motion and tunneling can significantly affect their material properties through underlying physical and chemical processes. Presently, direct observation of the…
In this work, we review the framework of the Virtual Element Method (VEM) for a model in magneto-hydrodynamics (MHD), that incorporates a coupling between electromagnetics and fluid flow, and allows us to construct novel discretizations for…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
Electronic coupling and hence hybridization of atoms serve as the basis for the rich properties of the endless library of naturally occurring molecules. Colloidal quantum dots (CQDs) manifesting quantum strong confinement, possess atomic…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
We examine how effective-model-space (EMS) calculations of nuclear many-body systems rearrange and converge multi-particle entanglement. The generalized Lipkin-Meshkov-Glick (LMG) model is used to motivate and provide insight for future…
The quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations of motion for both the nuclei and the electrons. For pure…
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…
We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in…
The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dependent electronic wave packet is represented as a linear…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…
We have developed a new basis set family, denoted aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. The sets included in this family were constructed by supplementing the corresponding cc-pVnZ-F12 sets with…