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Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…
So-called polar liquid crystals possess spontaneous long-range mutual orientation of their electric dipole moments, conferring bulk polarity to fluid phases of matter. The combination of polarity and fluidity leads to complex phase…
The density profiles of dark matter haloes can potentially probe dynamics, fundamental physics, and cosmology, but some of the most promising signals reside near or beyond the virial radius. While these scales have recently become…
We present a novel theory of charge-carrier mobilities in organic molecular crystals of high purity. Our approach is based on Holstein's original concept of small-polaron bands but generalized with respect to the inclusion of nonlocal…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
The physics of isolated plasma potential structures sustained by a deficit of phase-space density on trapped orbits, commonly known as electron or ion holes, is reviewed. The principles of their equilibria are explained and illustrated, and…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
We present selected results for the Holstein molecular crystal model in one space dimension as determined by the Global-Local variational method, including complete polaron energy bands, ground state energies, and effective masses. We…
Two-dimensional materials are a highly tunable platform for studying the momentum space topology of the electronic wavefunctions and real space topology in terms of skyrmions, merons, and vortices of an order parameter. Such textures for…
Despite recent numerical evidence, one of the fundamental theoretical mysteries of polaritonic chemistry is how and if collective strong coupling can induce local changes of the electronic structure to modify chemical properties. Here we…
In this article we address the general approach for calculating dynamical dipole polarizabilities of small quantum systems, based on a sum-over-states formula involving in principle the entire energy spectrum of the system. We complement…
We examine the properties of cold ions confined by a Paul trap in a linear crystal configuration, a system of considerable current interest due to its application to practical quantum computation. Using a combination of theoretical and…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Particle loss is the ultimate challenge for preparation of strongly correlated many-body states of photons. An established way to overcome the loss is to employ a stabilization setup that autonomously injects new photons in place of the…
We present a series of simulations of the fragmentation of a molecular cloud, leading to the formation of a cluster of protostellar cores. The purpose of these simulations is to address a specific numerical problem called artificial…
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
We studied theoretically the behavior of an injected electron-hole pair in crystalline polyethylene. Time-dependent adiabatic evolution by ab-initio molecular dynamics simulations show that the pair will become self-trapped in the perfect…
The particle-hole map (PHM) is a tool to visualize electronic excitations, based on representations in a canonical orbital transition space. Introduced as an alternative to the transition density matrix, the PHM has a simple probabilistic…
We employ density functional theory to study in detail the crystallization of super-paramagnetic particles in two dimensions under the influence of an external magnetic field that lies perpendicular to the confining plane. The field induces…
In this work, we present a new computational approach to characterize and classify molecular packing in the solid states. The key idea is to project each neighboring molecule (or short contact) from the centered molecule into a unit sphere…