Related papers: Localized atomic basis set in the projector augmen…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
Quantum Amplitude Amplification (QAA), the generalization of Grover's algorithm, is capable of yielding optimal solutions to combinatorial optimization problems with high probabilities. In this work we extend the conventional 2-dimensional…
We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed in the situation…
Atomic Layer Deposition (ALD) process development is often hindered by time-consuming and precursor-intensive tuning cycles required to identify saturation conditions. We introduce a physics-informed Bayesian active learning (BAL) framework…
Self-consistent relativistic random-phase approximation (RPA) in the radial coordinate representation is established by using the finite amplitude method (FAM). Taking the isoscalar giant monopole resonance in spherical nuclei as example,…
The use of Laplacian eigenfunctions is ubiquitous in a wide range of computer graphics and geometry processing applications. In particular, Laplacian eigenbases allow generalizing the classical Fourier analysis to manifolds. A key drawback…
We present a novel numerical scheme for simulating the motion of relativistic charged particles in magnetospheres of compact objects, typically filled with highly magnetized collisionless plasmas. The new algorithm is based on a dynamic…
Calculations in Kohn-Sham density functional theory crucially rely on high-quality approximations for the exchange-correlation (xc) functional. Standard local and semi-local approximations fail to predict the ionization potential (IP) and…
The implementation and practicality of quantum algorithms highly hinge on the quality of operations within a quantum processor. Therefore, including realistic error models in quantum computing simulation platforms is crucial for testing…
Based on our recently proposed plane wave framework, we theoretically study the localized-extended transition in the one dimensional incommensurate systems with cosine type of potentials, which are in close connection to many recent…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
Nonstationary signals are commonly analyzed and processed in the time-frequency (T-F) domain that is obtained by the discrete Gabor transform (DGT). The T-F representation obtained by DGT is spread due to windowing, which may degrade the…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded…
A globally-adaptive curvilinear coordinate formalism is shown to be easily convertible to a class of curvilinear transformations locally optimized around atom sites by a few parameters. Parameter transferability is established for a…
We present a detailed appraisal of the optical and plasmonic properties of ordered alloys of the form Au$_{x}$Ag$_{y}$Cu$_{1-x-y}$, as predicted by means of first-principles many-body perturbation theory augmented by a semi-empirical…
We propose PAV, Personalized Head Avatar for the synthesis of human faces under arbitrary viewpoints and facial expressions. PAV introduces a method that learns a dynamic deformable neural radiance field (NeRF), in particular from a…
We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof…
Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically…