Evaluating the exfoliation of two-dimensional materials with a Green's function surface model

定量分析评估应变薄膜表面弹性能的卷积神经网络预测性能

Quantitative analysis of the prediction performance of a Convolutional Neural Network evaluating the surface elastic energy of a strained film

本研究提出一种深度学习方法，利用Perlin噪声生成约19万个表面轮廓数据集训练全卷积神经网络，以预测起伏应力薄膜表面的弹性能密度，并验证了模型的定量预测精度、泛化能力及在表面演化问题中的鲁棒性。

基于样本的Krylov量子对角化中的格林函数：动力学平均场理论的杂质求解器

Green's Functions from Sample-based Krylov Quantum Diagonalization: An Impurity Solver for Dynamical Mean-Field Theory

本文将SKQD方法推广至格林函数计算，通过采样Krylov子空间和经典重叠评估，在浅电路下重构谱函数，并验证其可扩展DMFT杂质求解器的浴位点数量。

The Smeagol method for spin- and molecular-electronics

{\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating $I$-$V$ characteristics of atomic junctions, which integrates the non-equilibrium Green's function method with density functional theory. This is currently implemented in the package {\it Smeagol}. The heart of {\it Smeagol} is our novel scheme for constructing the surface Green's functions describing the current/voltage probes. It consists of a direct summation of both open and closed …

张量超收缩在全自洽虚时GF2和GWSOX方法中的应用：理论、实现及格林函数二阶交换在分子间相互作用中的作用

Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions

应用张量超收缩降低全自洽格林函数方法计算标度，实现超过1100个原子轨道的大规模计算，揭示scGW和scGWSOX在分子间相互作用中的结合倾向差异及其物理根源。

Optical excitations in organic molecules, clusters and defects studied by first-principles Green's function methods

Spectroscopic and optical properties of nanosystems and point defects are discussed within the framework of Green's function methods. We use an approach based on evaluating the self-energy in the so-called GW approximation and solving the Bethe-Salpeter equation in the space of single-particle transitions. Plasmon-pole models or numerical energy integration, which have been used in most of the previous GW calculations, are not used. Fourier transforms of the dielectric function are also avoided. This approach is applied to benzene, naphthalene, passivated silicon clusters (containing more than…