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Predicting the electrical properties of organic molecular crystals (OMCs) is challenging due to their complex crystal structures and electron-phonon (e-ph) interactions. Charge transport in OMCs is conventionally categorized into two…
When atoms are organized into a crystal, the single-electron energy levels of individual atoms form energy bands. However, there also exist electron-pair states in atoms. We found previously that the counterpart of these electron-pair…
Polar molecules represent a promising platform for quantum simulation and computation protocols. Highly controllable arrays of optical tweezers are now accessible in experiments, allowing for unprecedented control of individual molecules.…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…
We use bootstrapping to estimate the bias of concentration estimates on N-body dark matter halos as a function of particle number. We find that algorithms based on the maximum radial velocity and radial particle binning tend to overestimate…
The stable structures and melting properties of ion clouds in isotropic octupole traps are investigated using a combination of semi-analytical and numerical models, with a particular emphasis at finite size scaling effects. Small-size…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
In this series of papers we study the structure of the atomic to molecular transition in the giant atomic-molecular complexes that are the repositories of most molecular gas in galaxies, with the ultimate goal of attaining a better…
We study the possible formation of large (mesoscopic) molecular ions in an ultracold degenerate bosonic gas doped with charged particles (ions). We show that the polarization potentials produced by the ionic impurities are capable of…
In this paper, using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective core polarization potentials, we investigate the electronic properties of the MgH$^+$…
We present a simple and direct proof that the exchange-correlation hole, and therefore the exchange-correlation energy, in a polarized insulator is not determined by the bulk density alone. It is uniquely characterized by the density and…
We study the connection between heat transport properties of systems coupled to different thermal baths in two separate regions and their underlying nonequilibrium dynamics. We consider classical systems of interacting particles that may…
This paper presents the most complete framework to date for understanding the nonlinear optical trapping of highly absorbing nanoparticles within the dipole regime. Highly absorbing and plasmonic particles garner considerable interest due…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
The analysis method proposed in Ref. \cite{rotival07a} is applied to characterize halo properties in finite many-fermion systems. First, the versatility of the method is highlighted by applying it to light and medium-mass nuclei as well as…
We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional theory (DFT). The pSI leads to delocalization error in the…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Polymorphs in molecular crystals are often very close in energy, yet they may possess markedly different physical and chemical properties. The understanding and prediction of polymorphism is of paramount importance for a variety of…