相关论文: Simple and efficient LCAO basis sets for the diffu…

Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and structure of this supercritical fluid is a prerequisite to…

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…

A Lagrangian formalism is developed for a general nondissipative quasiperiodic nonlinear wave with trapped particles in collisionless plasma. The adiabatic time-averaged Lagrangian density $\mcc{L}$ is expressed in terms of the…

In this paper, we propose compactly supported radial basis functions for solving some well- known classes of astrophysics problems categorized as non-linear singular initial ordinary dif- ferential equations on a semi-infinite domain. To…

The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

Using density-functional-theory (DFT) calculations with the HSE06 hybrid functional, we accurately evaluate the critical thickness of LaAlO3 film for the intrinsic doping in LaAlO3/SrTiO3 (LAO/STO) heterstructures. The calculated critical…

We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory (DFT)…

Despite the great success Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations (DFAs), resulting in systematic errors in ionization…

The occupation of d-orbitals controls the magnitude and anisotropy of the inter-atomic electron transfer in transition metal oxides and hence exerts a key influence on their chemical bonding and physical properties. Atomic-scale modulations…

Low-earth-orbit (LEO) satellite communication systems that use millimeter-wave frequencies rely on large antenna arrays with hybrid analog-digital architectures for rapid beam steering. LEO satellites are only visible from the ground for…

We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…

In this work, we present a systematic study of the occupied and unoccupied electronic states of LaCoO$_{3}$ compound using DFT, DFT+$\textit{U}$ and DFT+embedded DMFT methods. The value of $\textit{U}$ used here is evaluated by using…

In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…

We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then show how within this framework simple…

The electronic band structure of many compounds, e.g., carbon-based structures, can exhibit essentially no dispersion. Models of electrons in flat-band lattices define non-perturbative strongly correlated problems by default. We construct a…

The $GW$ method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly incorporating the electron self-energy effect beyond mean-field…

We derive a minimal basis of kernels furnishing the perturbative expansion of the density contrast and velocity divergence in powers of the initial density field that is applicable to cosmological models with arbitrary expansion history,…

A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…

Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy.…