相关论文: Statistical Analysis of $\sigma$-Holes: A Novel Co…
We examine the potentiality of both CERN LEP and Fermilab Tevatron colliders to establish bounds on new couplings involving the bosonic sector of the standard model. We pay particular attention to the anomalous Higgs interactions with…
Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…
The "chemical bond" is a central concept in molecular sciences, but there is no consensus as to what a bond actually is. Therefore, a variety of bonding models have been developed, each defining the structure of molecules in a different…
Agostic interactions are covalent intramolecular interactions between an electron deficient metal and a sigma-bond in close geometrical proximity to the metal atom. While the classic cases involve CH sigma-bonds close to early transition…
Correlated electron systems may give rise to multiple effective interactions whose combined impact on quasiparticle properties can be difficult to disentangle. We introduce an unambiguous decomposition of the electronic self-energy which…
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 recombination of electron-hole pairs injected in extended conjugated systems is modeled as a multi-pathway vibron-driven relaxation in monoexcited state-space. The computed triplet-to-singlet ratio of exciton formation times $r =…
Absorption spectra of closed-shell Na_2, Na_3+, Na_4, Na_5+, Na_6, Na_7+, and Na_8 clusters are calculated using a recently implemented conserving linear response method. In the framework of a quasiparticle approach, we determine…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
Fine structures in the tunneling spectra of superconductors have been widely used to identify fingerprints of the interaction responsible for Cooper pairing. Here we show that for scanning tunneling microscopy (STM) of Pb, the inclusion of…
The size of a probe bead reported by holographic particle characterization depends on the proportion of the surface area covered by bound target molecules and so can be used as an assay for molecular binding. We validate this technique by…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate…
We examine the sensitivity of $e \gamma$ colliders (based on $e^+ e^-$ linear colliders of c.m. energy 500 GeV) to the anomalous couplings of the Higgs to W-bosons via the process $e^- \gamma \longrightarrow \nu W H$. This has the advantage…
Complementing STM/S, U/XPS, and APECS, BOLS-NEP theory enabled ZPS (USA patent) distils atomistic, dynamic, local, and quantitative information of bond relaxation and associated energetics, localization, quantum entrapment, and polarization…
Interacting particle systems in a finite-volume in equilibrium are often described by a grand-canonical ensemble induced by the corresponding Hamiltonian, i.e. a finite-volume Gibbs measure. However, in practice, directly measuring this…
The holographic entropy cone identifies entanglement entropies of field theory regions, which are consistent with representing semiclassical spacetimes under gauge/gravity duality; it is currently known up to 5 regions. We point out that…
Cosmological collider physics allows the detection of heavy particles at inflationary scales through their imprints on primordial non-Gaussianities. We study the chemical potential mechanism applied to a pair of charged scalars. We…
The interplay of $sp^2$- and $sp^3$-type bonding defines silicon allotropes in two- and three-dimensional forms. A novel two-dimensional phase bearing structural resembleance to a single MoS$_2$ layer is found to possess a lower total…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…