Related papers: Energy calculations of charged point defects on su…
We present a simple yet accurate numerical approach to compute the free energy of binding of multivalent objects on a receptor-coated surface. The method correctly accounts for the fact that one ligand can bind to at most one receptor. The…
We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can be computed by the complementary techniques of quantum Monte Carlo (QMC) and wavefunction-based molecular quantum chemistry. To…
Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies of charged defects. However, strong oscillations of this…
Using perturbation theory the first order dispersive correction to the Casimir energy between two plates separated by a dielectric material is calculated. It falls off with the plate separation as 1/L^6. The result is derived both from…
Using a non-contact atomic force microscope (nc-AFM), we examine continuous DB wire structures on the hydrogen-terminated silicon (100) 2x1 surface. By probing the DB structures at varying energies, we identify the formation of previously…
The formation of nano-hillocks on CaF2 crystal surfaces by individual ion impact has been studied using medium energy (3 and 5 MeV) highly charged ions (Xe19+ to Xe30+) as well as swift (kinetic energies between 12 and 58 MeV) heavy ions.…
The vacuum energy of a conformally coupled scalar field on the d-dimensional sphere is calculated. On even spheres it is zero and on odd spheres it oscillates in sign. Results for the d-torus and d-cube are also given.
We analyze the zero point energy in a dense matter of quarks or hadrons with particular attention on the renormalization of the UV divergences. Besides divergences removable by the vacuum subtraction and counter terms, there are also UV…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
Organic photovoltaics (OPVs) are promising candidates for solar-energy conversion, with device efficiencies continuing to increase. However, the precise mechanism of how charges separate in OPVs is not well understood because low dielectric…
We have written expressions for the free energy of a cholesteric liquid crystal in an approximation using the elasticity constants K_1, K_2, K_3 and the energy variation and the corresponding energy and energy gradient along the direction…
A numerical method to calculate equilibrium vortex-line configurations in bulk anisotropic type-II superconductors, at zero temperature, placed in an external magnetic field is introduced and applied to two physical problems. The method is…
Surface/edge energy is typically modeled as a continuous function of orientation, $\gamma({\bf n})$. We put forward a simple geometric argument that suggests this picture is inadequate for crystals with a non-Bravais lattice structure. In…
Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells. However, due to electronic non-locality a…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
The charge on an atom at a metallic surface in an electric field is defined as the field-derivative of the force on the atom, and this is consistent with definitions of effective charge and screening charge. This charge can be found from…
The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy…
Vacancies play a pivotal role in determining the physical and chemical properties of materials. Introducing vacancies into two-dimensional (2D) materials offers a promising strategy for developing high-performance electrode materials for…
We describe a novel method to measure the surface charge densities on optical fibers placed in the vicinity of a trapped ion, where the ion itself acts as the probe. Surface charges distort the trapping potential, and when the fibers are…
The potential of zero free charge (PZFC) value is a crucial parameter in electrochemistry. However, the evaluations of PZFC have traditionally been difficult. To overcome this challenge, we applied a hybrid solvation method that…