Improving the precision of work-function calculations within plane-wave density functional theory

2024-8-22

Self-similarity of quantum transport in graphene using electrostatic gate and substrate

2024-8-21

Halide perovskites from first principles: From fundamental optoelectronic properties to the impact of structural and chemical heterogeneity

2024-7-22

Regulating electronic structure of anionic oxygen by Ti⁴⁺ doping to stabilize layered Li-rich oxide cathodes for Li-ion batteries

2024-7-15

Facilities and practices for linear response Hubbard parameters U and J in Abinit

2024-7-11

Approaching Periodic Systems in Ensemble Density Functional Theory <i>via</i> Finite One-Dimensional Models

2024-7-9

Doping dependence and multichannel mediators of superconductivity: Calculations for a cuprate model

2024-7-2

Amesp: Atomic and molecular electronic structure program

2024-6-27

Ultrafast Charge Carrier Dynamics of Methylammonium Lead Iodide from First Principles

2024-6-24

A DFT insight of the electronic, thermodynamic, and thermoelectric properties of RuO₂

2024-6-24

In-situ topotactic chemical reaction for spectroscopies

2024-6-21

Effect of molecular rotation and concentration on the adsorptionof pentacene molecules on two-dimensional monolayer transitionmetal dichalcogenides

2024-6-17

Exploratory data science on supercomputers for quantum mechanical calculations

2024-6-1

In-plane magnetization orientation driven topological phase transition in OsCl₃ monolayer

2024-5-28

Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface

2024-5-17

Corrigendum: Progress in the studies of electronic and magnetic properties of layered MPX₃ materials (M: transition metal, X: chalcogen) (2023 Electron. Struct. 5 043001)

2024-5-14

Computation of the expectation value of the spin operator <i>S</i> ² for the Spin-Flip Bethe-Salpeter Equation

2024-5-9

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

2024-5-8

Defect-induced modifications in electronic and thermoelectric properties of pentagonal PdX2 (X=Se, S) monolayers.

2024-5-2

Investigation of cathode properties of two-dimensional NbS₂Cl₂ for Li and Na-ion batteries using density functional theory

2024-5-2

Excited-State Downfolding Using Ground-State Formalisms

2024-5-2

Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations

2024-4-30

Density functional theory beyond the Born-Oppenheimer approximation: Exact mapping onto an electronically non-interacting Kohn-Sham molecule

2024-4-30

From electronic structure to magnetism and skyrmions

2024-4-25

Interlinking electronic band properties in catalysts with electrochemical nitrogen reduction performance: a direct influence

2024-4-10

Ensemble variational Monte Carlo for optimization of correlated excited state wave functions

2024-3-28

Importance profiles. Visualization of atomic basis set requirements

2024-3-1

Composition-driven Mott transition within SrTi_1−xV_xO₃

2024-3-1

Exploiting a derivative discontinuity estimate for accurate <i>G</i> ₀ <i>W</i> ₀ ionization potentials and electron affinities

2024-3-1

A numerical Poisson solver with improved radial solutions for a self-consistent locally scaled self-interaction correction method

2024-3-1

Real-space multiple-scattering approach to the van der Waals interaction

2024-3-1

Sodium-based di-chalcogenide: a promising material for tandem solar cells

2024-3-1

Subspace methods for electronic structure simulations on quantum computers

2024-3-1

Training models using forces computed by stochastic electronic structure methods

2024-2-29

Hydrostatic pressure-induced anomalous hall effect in Co₂FeSi semimetal

2024-2-15

A two-step Rayleigh-Schrödinger Brillouin-Wigner approach to transition energies

2024-2-13

Point-like vacancies in two-dimensional transition metal dichalcogenides

2024-2-8

The role of the coupling matrix elements in time-dependent density functional theory on the simulation of core-level spectra of transition metal complexes

2024-2-6

Perturbative variational quantum algorithms for material simulations

2024-1-25

Study on the mechanism of oxygen atom-related non-covalent interactions on the structure of non-fused ring acceptor molecules and their optoelectronic properties

2024-1-24

A superhard sp²–sp³ hybridized orthorhombic carbon allotrope with conductive property under extreme pressure

2024-1-18

Integrating subsystem embedding subalgebras and coupled cluster Green’s function: a theoretical foundation for quantum embedding in excitation manifold

2024-1-12

Rare earth (Tm, Y, Gd, and Eu) doped ZnS monolayer: a comparative first-principles study

2024-1-4

Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR ^*

2024-1-4

Three-dimensional electronic structure of the superconductor Sn₄Sb₃ by angle-resolved photoemission spectroscopy

2024-1-4

Rare earth (Tm, Y, Gd, and Eu) doped ZnS monolayer: a comparative first-principles study

2023-12-21

Three-dimensional electronic structure of the superconductor Sn₄Sb₃ by angle-resolved photoemission spectroscopy

2023-12-20

B and N substitutional co-doping in 7AGNRs

2023-12-1

Optical properties of charged defects in monolayer MoS₂

2023-11-27

Topological nonsymmorphic insulator versus Dirac semimetal in KZnBi

2023-11-27