相关论文: Importance of self-interaction-error removal in de…
We unify the Perdew-Zunger self-interaction correction (PZSIC) to approximate density functional theory (DFT), the Hubbard correction DFT+U, and Rung 3.5 functionals within the Adiabatic Projection formalism. We modify the Kohn-Sham…
The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed-up plane-wave basis set electronic structure calculations. However, PAW involves approximations…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
In-band full-duplex (IBFD) systems are expected to double the spectral efficiency compared to half-duplex systems, provided that loopback self-interference (SI) can be effectively suppressed. The inherent interference mitigation…
The absolute-scale electronic energetics of liquid water and aqueous solutions, both in the bulk and at associated interfaces, are the central determiners of water-based chemistry. However, such information is generally experimentally…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Intrinsic alignments (IA) of galaxies have been recognized as one of the most serious contaminants to weak lensing. These systematics need to be isolated and mitigated in order for ongoing and future lensing surveys to reach their full…
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with…
It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…
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…
We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We…
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…
Sea-quark isospin-breaking effects (IBE) are difficult to compute since they require the evaluation of all-to-all propagators. However, the quest for high-precision calculations motivates a detailed study of these contributions. There are…
We present a formalism of distorted wave impulse approximation (DWIA) for analyzing spin observables in nucleon inelastic and charge exchange reactions leading to the continuum. It utilizes response functions calculated by the continuum…
Wireless sensor networks (WSNs) face critical challenges in energy management and network lifetime optimization due to limited battery resources and communication overhead. This study introduces a novel hybrid clustering protocol that…
We present the most accurate up-to-date theoretical values of the {2p_{1/2}}-{2s} and {2p_{3/2}}-{2s} transition energies and the ground-state hyperfine splitting in ${\rm Sc}^{18+}$. All two- and three-electron contributions to the energy…
We discuss an extension of time-dependent density-functional theory by a self-interaction correction (SIC). A strictly variational formulation is given taking care of the necessary constraints. A manageable and transparent propagation…
In this article, we investigate the role of the self-interaction error in the simulation of collisions using time-dependent density functional theory (TDDFT) and Ehrenfest dynamics. We compare many different approximations of the exchange…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
A theoretical study was conducted on the impact of electron and positron impact ionization of excited hydrogen atoms that were in the 3s state; this study was conducted within the First-Born Approximation (FBA), which provides an analytical…