Local effective potential theory, both stationary-state and time-dependent, constitutes the mapping from a system of electrons in an external field to one of the noninteracting fermions possessing the same basic variable such as the density, thereby...
Density functional theory (DFT) calculations are employed to explore and assess the effects of the relativistic spin–orbit interaction and electron correlations in the actinide elements. Specifically, we address electron correlations in terms o...
We propose a novel approach for characterising the electron spectrum of disordered crystals constructed from a Hamiltonian of electrons as well as phonons and a diagram approach for Green’s function. The system’s electronic states were mo...
We present the effective optical potential describing the interaction between an electron and a neon atom in a dense plasma. This potential accounts not only for the screening effect but also for the quantum non-locality and electronic correlation ef...
Trimeric acylphloroglucinols (T-ACPLs) are a subclass of the large class of acylphloroglucinols—derivatives of 1,3,5-trihydroxybenzene containing an R–C=O group. T-ACPL molecules contain three acylphloroglucinol moieties linked by methylene bridges....
One of the most fascinating aspects of condensed matter is its ability to conduct electricity, which is particularly pronounced in conventional metals such as copper or silver. Such behavior stems from a strong tendency of valence electrons to deloca...
Multi-reference effects can be covered by density functional theory (DFT) either implicitly via the exchange-correlation functional or explicitly via the form of the Kohn-Sham wave function. With the help of the exchange hole it is shown that the sel...
The addition of Ni impurities can reveal the correlation between crystal structure changes and magnetic properties and superconductivity. In this study, electron-doped cuprates with an addition of the Eu1.84Ce0.16Cu1−yNiyO4+α−&delta...
The relativistic effects of the values of the shielding constants of 1H, 13C, 15N, 57Fe, 59Co, 61Ni, 105Pd, and 195Pt nuclei were studied at the four-component relativistic level and were compared to the results of non-relativistic calculations perfo...
In this paper, we investigate the dynamics of quantum correlations in the ground-state hyperfine manifold of the hydrogen atom subjected to a static external magnetic field and local pure dephasing. The electron–proton spin pair is modeled as a...
In this theoretical study, we investigate the effect of electron correlations on the electronic structure and magnetic properties of the full Heusler alloy Mn
A new superconducting field-effect transistor (FET) in the vicinity of bandwidth-controlled Mott transition was developed using molecular strongly correlated system κ-(BEDT-TTF)2Cu[N(CN)2]Br [BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene] laminate...
In this review, we consider the impact of magnetic field on the properties of strongly correlated heavy-fermion compounds such as heavy-fermion metals and frustrated insulators with quantum spin liquid. Magnetic field B can be considered a universal...
The metal–insulator transition induced by the gate electric field in the charge order phase of the
Dielectric crystals with switchable electric polarizations represent the key functional materials utilized for a broad range of practical applications. They allow for academically intriguing platforms, where the use of a strong external electric fiel...
This study investigates the effect of exchange-correlation on the electronic properties of hybridized hetero-structured nanomaterials, called single-walled carbon boron nitride nanotubes (SWCBNNT). A first principles (ab initio) method implemented in...
Objectives: Few studies have reported in vivo measurements of electron density (ED) and effective atomic number (Zeff) in normal brain tissue. To address this gap, dual-energy computed tomography (DECT)-derived ED and Zeff maps were used to character...
The emergence of a charge density wave (CDW) in transition-metal dichalcogenides opens up a route to charge order, followed by superconductivity at low temperatures. A key question here concerns how many particle electron–electron interations g...
In this study, the ab initio and experimental results for RCuGe ternary intermetallics were reported for R = Tb, Dy, Ho, Er. Our theoretical calculations of the electronic structure, employing local spin density approximation accounting for electron&...
How materials evolve at thermal equilibrium and under external excitations at small length and time scales is crucial to the understanding and control of material properties. X-ray photon correlation spectroscopy (XPCS) at X-ray free electron laser (...
Strong electron correlation plays a central role in the high-temperature superconductivity (HTSC) of cuprates. However, to date, research has focused only on its role in spin dynamics and related effects, even though it is becoming increasingly clear...
The Mott-Anderson transition has been known as a metal-insulator (MI) transition due to both strong electron-electron interaction and randomness of the electrons. For example, the MI transition in doped semiconductors and transition metal oxides has...
Liquids and gases are distinct in their extent of dynamic atomic correlations; in gases, atoms are almost uncorrelated, whereas they are strongly correlated in liquids. This distinction applies also to electronic systems. Fermi liquids are actually g...
Dissipative effects arise in an electronic system when it interacts with a time-dependent environment. Here, the Schrödinger theory of electrons in an electromagnetic field including dissipative effects is described from a new perspective. Dissipatio...
We report studies of the correlated excited states of coronene and substituted coronene within the Pariser–Parr–Pople (PPP) correlated
Electron tunneling in ferritin and between ferritin cores (a transition metal (iron) oxide storage protein) in disordered arrays has been extensively documented, but the electrical behavior of those structures in circuits with more than two electrode...
We investigate the ground state of strongly correlated electron systems based on an optimization variational Monte Carlo method to clarify the mechanism of high-temperature superconductivity. The wave function is optimized by introducing variational...
In 30 monosubstituted benzene cation radicals, studied at the ωB97XD/aug-cc-pVTZ level, the phenyl rings usually adopt a compressed form, but a differently compressed form—equivalent to an elongated one—may coexist. The computational and literature i...
The dynamic electrical conductivity of dense Zr plasma near melting is calculated using ab initio molecular dynamics and the Kubo–Greenwood formula. The antisymmetrization of the electronic wave function is considered with the determinant of on...
Recent topology classification of 2D electron states induced by different homotopy classes of mappings of the planar Brillouin zone into Bloch space can be supplemented by a homotopy classification of various phases of multi-electron homotopy pattern...
The modified path integral representation of Wigner functions and the new Monte Carlo approach has been suggested to account for the impact of the interparticle interaction on the Pauli exclusion principle of fermions. This approach also allows to ca...
The effect of correlation on the spectra of lanthanide ions has been investigated using variational methods based on multiconfiguration Dirac–Hartree–Fock (MCDHF) theory. Results from several computational models are reported for Pr3+. The first assu...
Objective: The purpose of this study is to explore the relationship between parents’ phubbing behavior and children’s online gaming time. More importantly, we investigated the mediating role of electronic health literacy in this associati...
Multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), coupled-cluster singles, doubles, and perturbative triples [CCSD(T)], and frozen-core full configuration interaction (fcFCI) calculations were carried out using large,...
Quasi-particle formed by electron and the dressed deformed lattice is important to accurately interpret the properties of various disordered/amorphous materials. However, a unified understanding of the drag effect, in particular the negative Coulomb...
1 May 2015
Business and academic research frequently highlights the power of electronic word of mouth, relying on the knowledge that online customer ratings and reviews influence consumer decision making. Numerous studies in different disciplines have been cond...
In the global food industry, fermented dairy products are valued for their unique flavors and nutrients. Lactococcus lactis is crucial in developing these flavors during fermentation. Meeting diverse consumer flavor preferences requires the careful s...
We present studies of the electron transport and circular currents induced by the bias voltage and the magnetic flux threading a ring of three quantum dots coupled with two electrodes. Quantum interference of electron waves passing through the states...
Finite-temperature density functional theory (DFT) has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM).Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy density m...
We recently developed an explicitly correlated method using the transcorrelated Hamiltonian, which is preliminarily parameterized in such a way that the Coulomb repulsion is compensated at short inter-electronic distances. The extra part of the effec...
Large configuration interaction (CI) calculations can be performed if part of the interaction is treated perturbatively. To evaluate the combined CI and perturbative method, we compute excitation energies for the
The electron transitions in atoms caused by charged particle impact are benchmarks for the study of electron dynamics. In the present paper we focus on the excitation of helium by proton and antiproton impact. We perform both ab initio and perturbati...
The purpose of this paper was to explore the utility of an electronic nose to detect the quality of litchi fruit stored in different environments. In this study, a PEN3 electronic nose was adopted to test the storage time and hardness of litchi that...
Electronic information manufacturing industry is the pillar industry of China’s economic development. It is of great significance to promote the optimal allocation of national resources and to realize the sustainable development of regional eco...
Silicon carbide (SiC) has been widely used for electronic radiation detectors and atomic battery sensors. However, the physical properties of SiC exposure to high-dose irradiation as well as its related electrical responses are not yet well understoo...
This article is not a review in the conventional sense. Rather, it is a monographic study of the implications of detection in Al-Cu-Fe quasicrystals of the electronic heat capacity contributions associated with the two-level electron excitations. Our...
Transition metal functional oxides, e.g., perovskite manganites, with strong electron, spin and lattice correlations, are well-known for different phase transitions and field-induced colossal effects at the phase transition. Recently, the interfaces...
Bond-stretching phonons in hole-doped cuprates exhibit pronounced anomalies in momentum regions where charge correlations are observed, indicating a strong coupling between lattice dynamics and the charge sector. Motivated by this phenomenology, we d...
The influence of the collective and quantum effects on the Shannon information entropy for atomic states in dense nonideal plasma was investigated. The interaction potential, which takes into account the effect of quantum non-locality as well as elec...
This article reports a comprehensive theoretical study of electron scattering from vinyl ether and its isomers. The electron–molecule quantum collision problem is solved through a complex optical potential approach. From the solution of the Sch...
of 49