Related papers: Path-ordered linked product approximation to the g…
This paper considers structures of systems beyond dyadic (pairwise) interactions and investigates mathematical modeling of multi-way interactions and connections as hypergraphs, where captured relationships among system entities are…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
The computation of light scattering by the superposition T-matrix scheme has been so far restricted to systems made of particles that are either sparsely distributed or of near-spherical shape. In this work, we extend the range of…
Hypergraphs, a generalization of graphs, naturally represent groupwise relationships among multiple individuals or objects, which are common in many application areas, including web, bioinformatics, and social networks. The flexibility in…
We use the multipole technique to derive four equivalent expressions for the bipolar expansion of the inverse distance, valid in all the regions of configuration space. Using the first-order perturbation theory, we calculate the overlap…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
We propose a new generalized-ensemble algorithm, which we refer to as the multicanonical-multioverlap algorithm. By utilizing a non-Boltzmann weight factor, this method realizes a random walk in the multi-dimensional, energy-overlap space…
When approximating a function that depends on a parameter, one encounters many practical examples where linear interpolation or linear approximation with respect to the parameters prove ineffective. This is particularly true for responses…
Conical intersections are ubiquitous in chemistry and physics, often governing processes such as light harvesting, vision, photocatalysis, and chemical reactivity. They act as funnels between electronic states of molecules, allowing rapid…
An eikonal expansion is used to provide systematic corrections to the eikonal approximation through order $1/k^2$, where $k$ is the wave number. Electron wave functions are obtained for the Dirac equation with a Coulomb potential. They are…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…
We develop a new numerical method to calculate the Landauer conductance through an interacting electron system in the first order perturbation or in the self-consistent Hartree-Fock approximation. It is applied to one and two dimensional…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametrization of the non-relativistic total wave function, which is…
We propose a general method for optimally approximating an arbitrary matrix $\mathbf{M}$ by a structured matrix $\mathbf{T}$ (circulant, Toeplitz/Hankel, etc.) and examine its use for estimating the spectra of genomic linkage disequilibrium…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles…
The strong-interaction limit of the Hohenberg-Kohn functional defines a multimarginal optimal transport problem with Coulomb cost. From physical arguments, the solution of this limit is expected to yield strictly-correlated particle…
The near-field interaction of an atom with a dielectric surface is inversely proportional to the cube to the distance to the surface, and its coupling strength depends on a dielectric image coefficient. This coefficient, simply given in a…
In recent decades, scientists have developed the means to engineer synthetic periodic arrays with feature sizes below the wavelength of light. When such features are appropriately structured, electromagnetic radiation can be manipulated in…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…