Related papers: Coordination-resolved scoping of local bond relaxa…
We present a theory of local electric polarization in crystalline solids and apply it to study the case of wurtzite group-III nitrides. We show that a local value of the electric polarization, evaluated at the atomic sites, can be cast in…
Dielectric relaxation has been investigated within the framework of a modified mean field theory, in which the dielectric response of an arbitrary condensed matter system to the applied electric field is assumed to consist of two parts, a…
The finite-basis, pair formulation of the Spectral Theory of chemical bonding is briefly surveyed. Solutions of the Born-Oppenheimer polyatomic Hamiltonian totally antisymmetric in electron exchange are obtained from diagonalization of an…
Poisson-Boltzmann (PB) theory is the classic approach to soft matter electrostatics which has been applied to numerous problems of physical chemistry and biophysics. Its essential limitations are the neglect of correlation effects and of…
A sequential of concepts developed in last decade has enabled a resolution to multiple anomalies of water ice and its low-dimensionality, particularly. Developed concepts include the coupled hydrogen bond oscillator pair, segmental specific…
We derive an expression for the collective Casimir-Polder interaction of a trapped gas of condensed bosons with a plane surface through the coupling of the condensate atoms with the electromagnetic field. A systematic perturbation theory is…
The cluster perturbation theory (CPT) is one of the simplest but systematic quantum cluster approaches to lattice models of strongly correlated electrons with local interactions. By treating the inter-cluster potential, in addition to the…
Oriented external electric fields are ubiquitous in chemistry; however, the effects of fields applied in different directions on molecular systems remain underexplored. A major challenge is that an applied field exerts a torque on a…
The Zintl-Klemm concept has long been used to explain and predict the bonding, and thereby the structures, of crystalline solid-state materials. We apply this concept to the amorphous state, examining as an example the diverse disordered…
We develop theory for a flattened dipolar Bose-Einstein condensate (BEC) produced by harmonic confinement along one direction. The role of both short-ranged contact interactions and long-ranged dipole-dipole interactions (DDIs) is…
Polaritonic chemistry has garnered increasing attention in recent years due to pioneering experimental results, which show that site- and bond-selective chemistry at room temperature is achievable through strong collective coupling to field…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
Molecular undercoordination shortens and stiffens the H-O bond but lengthens and softens the O:H nonbond simultaneously associated with O 1s energy entrapment and nonbonding electron dual polarization, which dictates behavior of water and…
The non-equilibrium dynamics of trapped ultracold atomic gases, or mixtures thereof, is an extremely rich subject. Despite 20 years of studies, and remarkable progress mainly on the experimental front, numerous open question remain, related…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Phase-space electronic structure theory offers up a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond Born-Oppenheimer (BO) theory. Whereas BO theory stipulates that we…
An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution…
We introduce a method for the dissipative preparation of strongly correlated quantum states of ultracold atoms in an optical lattice via localized particle loss. The interplay of dissipation and interactions enables different types of…
The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defect level remains mostly at the empirical level, and the…
Holas, Howard and March [Phys. Lett. A {\bf 310}, 451 (2003)] have obtained analytic solutions for ground-state properties of a whole family of two-electron spin-compensated harmonically confined model atoms whose different members are…