Related papers: Automatic Generation of Accurate and Cost-efficien…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
This paper presents a methodology to construct a divergence-free polynomial basis of an arbitrary degree in a simplex (triangles in 2D and tetrahedra in 3D) of arbitrary dimension. It allows for fast computation of all numerical solutions…
Gravitational waves from the coalescences of black hole and neutron stars afford us the unique opportunity to determine the sources' properties, such as their masses and spins, with unprecedented accuracy. To do so, however, theoretical…
We introduce surrogate functionals: machine-learned energy functionals for orbital-free density functional theory (OF-DFT) which are defined not by universal fidelity to a physical reference, but merely by the requirement that density…
Synthetic aperture sonar (SAS) requires precise time-of-flight measurements of the transmitted/received waveform to produce well-focused imagery. It is not uncommon for errors in these measurements to be present resulting in image…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
We introduce hp-greedy, a refinement approach for building gravitational wave surrogates as an extension of the standard reduced basis framework. Our proposal is data-driven, with a domain decomposition of the parameter space, local reduced…
Recently there has been increased interest in combining the fields of Model-Driven Engineering (MDE) and Search-Based Software Engineering (SBSE). Such approaches use meta-heuristic search guided by search operators (model mutators and…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
Multisite local orbitals, which are formed from linear combinations of pseudo-atomic orbitals from a target atom and its neighbor atoms, have been introduced in the large-scale density functional theory calculation code CONQUEST. Multisite…
Quantum chemistry calculations are often performed using atom-centered basis sets which are chosen to balance accuracy and cost. While they are systematically improvable, the total energy converges slowly with basis set size towards the…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…
Synthetic aperture sonar (SAS) requires precise positional and environmental information to produce well-focused output during the image reconstruction step. However, errors in these measurements are commonly present resulting in defocused…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
Controlled synthesis of materials with specified atomic structures underpins technological advances yet remains reliant on iterative, trial-and-error approaches. Nanoparticles (NPs), whose atomic arrangement dictates their emergent…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
This paper considers consensus optimization problems where each node of a network has access to a different summand of an aggregate cost function. Nodes try to minimize the aggregate cost function, while they exchange information only with…
Delocalization errors, such as charge-transfer and some self-interaction errors, plague computationally-efficient and otherwise-accurate density functional approximations (DFAs). Evaluating a semi-local DFA non-self-consistently on the…
Approximation of scattered geometric data is often a task in many engineering problems. The Radial Basis Function (RBF) approximation is appropriate for large scattered (unordered) datasets in d-dimensional space. This method is useful for…
We develop the \textit{a posteriori} error analysis of three mixed finite element formulations for rotation-based equations in elasticity, poroelasticity, and interfacial elasticity-poroelasticity. The discretisations use $H^1$-conforming…