Application of quantum computing to biochemical systems: A look to the future
Chemistry is considered as one of the more promising applications to science of near-term
quantum computing. Recent work in transitioning classical algorithms to a quantum …
quantum computing. Recent work in transitioning classical algorithms to a quantum …
Construction of a floating photothermal-assisted photocatalytic system with a three-dimensional hollow porous network structure
C Lu, D Cao, X Wang, D Wang, Y Xuan, D Yang, Z Fu… - Chemosphere, 2024 - Elsevier
Solar energy is the inevitable choice to achieve the low-carbon, green, and circular
development of society, and photocatalysis technology is one of the shining pearls. To make …
development of society, and photocatalysis technology is one of the shining pearls. To make …
Vacancy defects induced changes in the electronic and optical properties of NiO studied by spectroscopic ellipsometry and first-principles calculations
Native defects in semiconductors play an important role in their optoelectronic properties.
Nickel oxide (NiO) is one of the few wide-gap p-type oxide semiconductors and its …
Nickel oxide (NiO) is one of the few wide-gap p-type oxide semiconductors and its …
Predicting the phase stability of multicomponent high-entropy compounds
A generic method to estimate the relative feasibility of formation of high-entropy compounds
in a single phase, directly from first principles, is developed. As a first step, the relative …
in a single phase, directly from first principles, is developed. As a first step, the relative …
Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory
We describe the ground-and excited-state electronic structure of bulk MnO and NiO, two
prototypical correlated electron materials, using coupled cluster theory with single and …
prototypical correlated electron materials, using coupled cluster theory with single and …
Photoinduced ferromagnetic and superconducting orders in multiorbital Hubbard models
S Ray, P Werner - Physical Review B, 2024 - APS
The search for hidden orders in photoexcited lattice systems is an active research field
driven by experimental reports of light-induced or light-stabilized phases. In this study, we …
driven by experimental reports of light-induced or light-stabilized phases. In this study, we …
Ab Initio Full Cell for Correlated Materials
The quantitative prediction of electronic properties in correlated materials requires
simulations without empirical truncations and parameters. We present a method to achieve …
simulations without empirical truncations and parameters. We present a method to achieve …
Ultrafast coupled charge and spin dynamics in strongly correlated NiO
Charge excitations across an electronic band gap play an important role in opto-electronics
and light harvesting. In contrast to conventional semiconductors, studies of above-band-gap …
and light harvesting. In contrast to conventional semiconductors, studies of above-band-gap …
Charge self-consistent density functional theory plus ghost rotationally invariant slave-boson theory for correlated materials
We present a charge self-consistent density functional theory combined with the ghost
rotationally invariant slave-boson (DFT+ gRISB) formalism for studying correlated materials …
rotationally invariant slave-boson (DFT+ gRISB) formalism for studying correlated materials …
Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
We perform a comprehensive theoretical study of the pressure-induced evolution of the
electronic structure, magnetic state, and phase stability of the late transition metal …
electronic structure, magnetic state, and phase stability of the late transition metal …