Related papers: Molecular electronic structure in one-dimensional …
Chemical structure elucidation is a serious bottleneck in analytical chemistry today. We address the problem of identifying an unknown chemical threat given its mass spectrum and its chemical formula, a task which might take well trained…
We introduce "bond-counting" potentials, which provide an elementary description of covalent bonding. These simplistic potentials are intended for studies of the mechanisms behind a variety of phase transitions in elemental melts, including…
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…
Motivated by recent experiments on colloidal systems with competing attractive and repulsive interactions, we simulate a two-dimensional system of colloids with competing interactions that can undergo fragmentation. In the absence of any…
In this short review, we discuss recent advances in exact solutions of models based on a one- dimensional (1D) Coulomb gas by means of field-theoretic functional integral methods. The exact solutions can be used to assess the accuracy of…
We investigate triatomic molecules that consist of two ground state atoms and a highly excited Rydberg atom, bound at large internuclear distances of thousands of \AA ngstroms. In the molecular state the Rydberg electron is in a…
We introduce a number of techniques in quantitative convergent-beam electron diffraction under development by our group and discuss the basis for measuring interatomic electrostatic potentials (and therefore also electron densities),…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
We present a theory for describing the inner structure of the electron bunch in the bubble regime starting from a random distribution of electrons inside the bubble and subsequently minimizing the system's energy. Consequently, we find a…
One-dimensional (1D) confinement has been revealed to effectively tune the properties of materials in homogeneous states. The 1D physics can be further enriched by electronic inhomogeneity, which unfortunately remains largely unknown. Here…
We consider energetics and structural properties of a many particle system in one dimension with pairwise contact interactions confined in a parabolic external potential. To render the problem analytically solvable, we use the harmonic…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
We investigate theoretically the ground-state configurations of two-dimensional charged-particle systems with an elliptical hard-wall boundary and their vibrational eigenmodes. The systems exhibit a series of structural transitions, finally…
We embark on a quest to identify small molecules in the chemical space that can potentially violate Hund's rule. Utilizing twelve TDDFT approximations and the ADC(2) many-body method, we report the energies of S$_1$ and T$_1$ excited states…
We explore the existence of $D \Xi$ and $D^* \Xi$ molecular states within the one boson exchange model. We regularize the potential derived in this model with a form factor and a cut-off of the order of $1\,{\rm GeV}$. To determine the…
Elementary electronic excitations, which are due to the Coulomb-field scatterings, present the diverse phenomena in 3D, 2D, 1D-nanotube electron gases, graphene and carbon nanotubes. The critical mechanisms cover the dimension-dependent…
The density of states of one-dimensional disordered electron systems with long range Coulomb interaction is studied in the weak pinning limit. The density of states is found to follow a power law with an exponent determined by localization…
The determination of renormalized parameters in model Hamiltonians is discussed. A simple model of a 3d compound is studied, and it is shown how higher states can be projected out, resulting in a simpler model with renormalized parameters.…
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…