Related papers: Effective Passivant Pseudopotentials for semicondu…
Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defined and properties given. The relationship between…
The so-called negative electron compressibility refers to the lowering of the chemical potential of a metallic system when the carrier density increases. This effect has often been invoked in the past to explain the enhancement of the…
Metamaterials bring sub-wavelength resonating structures together to overcome the limitations of conventional materials. The realization of active metadevices has been an outstanding challenge that requires electrically reconfigurable…
We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller planewave cut-offs while…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
Machine learning assisted modeling of the inter-atomic potential energy surface (PES) is revolutionizing the field of molecular simulation. With the accumulation of high-quality electronic structure data, a model that can be pretrained on…
A new global analytical model of the heat dissipation process that occurs in passively-cooled embedded systems is introduced, and we explicit under what circumstances the traditional assumption that exponential cooling laws apply in such…
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…
We describe a model for s-wave collisions between ground state atoms in optical lattices, considering especially the limits of quasi-one and two dimensional axisymmetric harmonic confinement. When the atomic interactions are modelled by an…
A numerical renormalization group technique recently developed by one of us is used to analyse the Coulomb pseudopotential (${\mu^*}$) in ${{\rm C}_{60}}$ for a variety of bare potentials. We find a large reduction in ${\mu^*}$ due to…
Rapid advancements in machine-learning methods have led to the emergence of machine-learning-based interatomic potentials as a new cutting-edge tool for simulating large systems with ab initio accuracy. Still, the community awaits universal…
Motivated by recent transport experiments and proposed atomic-scale semiconductor devices, we present measurements that extend the reach of scanned-probe methods to discern the properties of individual dopants tens of nanometers below the…
Manipulating the propagation of electromagnetic waves through sub-wavelength sized artificial structures is the core function of metamaterials. Resonant structures, such as split ring resonators, play the role of artificial "atoms" and…
In the effective-mass approximation, the step-like crystal potential of a wurtzite semiconductor heterostucture should be supplemented by Dirac delta-function heterointerface terms. They stem from the difference in the Bloch functions of…
Theoretical studies and experiments in the last six years have revealed the potential for novel behaviours and functionalities in device physics through the synthetic engineering of negatively-curved spaces. For instance, recent…
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…
We present an ab initio description of optical and shallow-core x-ray absorption spectroscopies in a unified formalism based on the pseudopotential plane-wave method at the level of the Bethe-Salpeter equation (BSE) within Green's functions…
Surface acoustic waves (SAWs) are a versatile tool for coherently interfacing with a variety of solid-state quantum systems spanning microwave to optical frequencies, including superconducting qubits, spins, and quantum emitters. Here, we…
Recent improvements in materials growth and fabrication techniques may finally allow for superconducting semiconductors to realize their potential. Here we build on a recent proposal to construct superconducting devices such as wires,…
We prove explicit semiclassical resolvent estimates for an integrable potential on the real line. The proof is a comparatively easy case of the spherical energies method, which has been used to prove similar theorems in higher dimensions…