Related papers: Optimal basis set for electronic structure calcula…
Sizing a residential microgrid efficiently requires solving a coupled design-and-operation problem: photovoltaic (PV) and battery capacities should be chosen in a way that reflects how the system will actually be dispatched over time. This…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
We present first-principles calculations on bulk CdSe and CdSe nanowires with diameters of up to 22 \AA. Density functional linear combination of atomic orbitals and plane wave calculations of the electronic and structural properties are…
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the…
We consider a direct optimization approach for ensemble density functional theory electronic structure calculations. The update operator for the electronic orbitals takes the structure of the Stiefel manifold into account and we present an…
In this paper the authors study a non-linear elliptic-parabolic system, which is motivated by mathematical models for lithium-ion batteries. One state satisfies a parabolic reaction diffusion equation and the other one an elliptic equation.…
Leveraging our structure-adaptive topology optimization framework based on the integration of the photonic density of states over a frequency window for the TM polarization of light [see A. Bahulikar et al., arXiv:2411.09165 (2025)], we…
A general method is presented for determining the maximum electric energy in a bounded region of optical fields with given time-averaged flux of electromagnetic energy. Time-harmonic fields are considered whose plane wave expansion consists…
In this paper, it is presented a novel strategy to optimize the determination of magnetic couplings by using ab-initio calculations of the energy. This approach allows determining efficiently, in terms of a proposed effective magnetic spin…
Optimization of large structures of multiple components is essential to many industries for minimizing mass, especially the design of aerospace vehicles. Optimizing a single primary load member independently of all other primary structures…
We develop a novel approach to enable the full-wave simulation of stimulated Brillouin scattering and related phenomena in a frequency-domain, finite-element environment. The method uses transformation optics techniques to implement a…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
We develop a sampling scheme on the sphere that permits accurate computation of the spherical harmonic transform and its inverse for signals band-limited at $L$ using only $L^2$ samples. We obtain the optimal number of samples given by the…
We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B…
This short paper describes a numerical method for optimising the conservative confidence bound on the reliability of a system based on tests of its individual components. This is an alternative to the algorithmic approaches identified in…
In electronic structure calculations the optimized effective potential (OEP) is a method that treats exchange interactions exactly using a local potential within density-functional theory (DFT). We present a method using density functional…
We propose a method for obtaining effective lifetimes of scattering electronic states for avoiding the artificially confinement of the wave function due to the use of incomplete basis sets in time-dependent electronic-structure calculations…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…