相关论文: Ab initio electron-defect interactions using Wanni…
Recent preprints claimed that the copper doped lead apatite Pb$_9$CuP$_6$O$_{25}$ (LK99) might be a high-temperature superconductor because of its strong diamagnetism and transport properties. Motivated by the strongly correlated effects…
In this paper we present a criteria to obtain interpolations formulas in terms of the sequence $\left(\{T_n(f)(Nm)\}\}_{m\in\mathbb{Z}}\right)_{n=1}^N$, where $f$ are functions whose Fourier transform is supported in $[-1/2,1/2]$, and $T_n$…
We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…
This work presents a physics-informed neural network approach bridging deep-learning force field and electronic structure simulations, illustrated through twisted two-dimensional large-scale material systems. The deep potential molecular…
Large discrepancies have been observed between measured Electromagnetic Dissociation(ED) cross sections and the predictions of the semiclassical Weiz\"acker-Williams-Fermi(WWF) method. In this paper, the validity of the semiclassical…
The intercalation of molecular species between the layers of van der Waals (vdW) crystals is a powerful approach to combine the remarkable physical properties of vdW materials with the chemical versatility of organic molecules. However, the…
Maximally localized Wannier functions are widely used in electronic structure theory for analyses of bonding, electric polarization, orbital magnetization, and for interpolation. The state of the art method for their construction is based…
The modern theory of polarization allows for the determination of the macroscopic end charge of a truncated one-dimensional insulator, modulo the charge quantum $e$, from a knowledge of bulk properties alone. A more subtle problem is the…
We study the dimensional continuation of the sphere free energy in conformal field theories. In continuous dimension $d$ we define the quantity $\tilde F=\sin (\pi d/2)\log Z$, where $Z$ is the path integral of the Euclidean CFT on the…
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
The dielectric response function and its inverse are crucial physical quantities in materials science. We propose an accurate and efficient strategy to invert the dielectric function matrix. The GW approximation, a powerful approach to…
An interacting bilayer electron system provides an extended platform to study electron-electron interaction beyond single layers. We report here experiments demonstrating that the layer densities of an asymmetric bilayer electron system…
A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified…
We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the…
We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to…
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…
We consider near-critical two-dimensional statistical systems at phase coexistence on the half plane with boundary conditions leading to the formation of a droplet separating coexisting phases. General low-energy properties of…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…