745 citations · 3.1k across the 46 of their papers we have counts for
29 papers · 1 filter
Implementation of the SCAN Exchange-Correlation Functional with Numerical Atomic Orbitals
Renxi Liu, Daye Zheng, Xinyuan Liang +3
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the…
Efficient hybrid density functional calculation by deep learning
Zechen Tang, He Li, Peize Lin +7
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. H…
Introduction to the Fifth-rung Density Functional Approximations: Concept, Formulation, and Applications
Igor Ying Zhang, Xinguo Ren
The widespread use of (generalized) Kohn-Sham density functional theory (KS-DFT) lies in the fact that hierarchical sets of approximations of the exchange-correlation (XC) energy f…
Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps
Yuyang Ji, Peize Lin, Xinguo Ren +1
Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with d…
Vertex effects in describing the ionization energies of the first-row transition-metal monoxide molecules
Yanyong Wang, Xinguo Ren
The approximation is considered to be the simplest approximation with Hedin's formulation of many-body perturbation theory. It is expected that some of the deficiencies of the…
Importance of exact exchange to the geometric and electronic structures of Cs double perovskites
Yuyang Ji, Peize Lin, Xinguo Ren +1
We investigate the lead-free halide double perovskites (HDPs) Cs (=Ag, Na; =In, Bi; =Cl, Br) via first-principles calculations. We find that both the geometric…
Highly in-plane anisotropic optical properties of fullerene monolayers
Danwen Yuan, Hanqi Pi, Yi Jiang +8
Both the intrinsic anisotropic optical materials and fullerene-assembled 2D materials have attracted a lot of interests in fundamental science and potential applications. The synth…
Ultrafast shift current dynamics in WS monolayer
Fuxiang He, Xinguo Ren, Sheng Meng +1
The shift current effect, in materials lacking inversion symmetry, may potentially allow the performance of photovoltaics to surpass the Shockley-Queisser limit for traditional p-n…
DFT+ within the framework of linear combination of numerical atomic orbitals
Xin Qu, Peng Xu, Hong Jiang +2
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only…
Phase Stability of the Argon Crystal: A First-Principles Study Based on Random Phase Approximation plus Renormalized Single Excitation Corrections
Sixian Yang, Xinguo Ren
The energy differences between the face-centered cubic (FCC) and hexagonal closed packed (HCP) structures of the argon (Ar) crystal are studied using the first-principles electroni…
Assessing the approach: Beyond with Hedin's full second-order self-energy contribution
Yanyong Wang, Patrick Rinke, Xinguo Ren
We present and benchmark a self-energy approach for quasiparticle energy calculations that goes beyond Hedin's approximation by adding the full second-order self-energy (FSOS-…
Evidence for temporary and local transition of sp2 graphite-type to sp3 diamond-type bonding induced by the tip of an atomic force microscope
Thomas Hofmann, Xinguo Ren, Alfred J. Weymouth +4
Artificial diamond is created by exposing graphite to pressures on the order of 10\,GPa and temperatures of about 2000\,K. Here, we provide evidence that the pressure exerted by th…
All-electron periodic implementation with numerical atomic orbital basis functions: algorithm and benchmarks
Xinguo Ren, Florian Merz, Hong Jiang +5
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) ap…
Retention and Recycling of Deuterium in Liquid Lithium-Tin Slab Studied by First-Principles Molecular Dynamics
Daye Zheng, Zhen-Xiong Shen, Mohan Chen +2
Understanding the retention and recycling of hydrogen isotopes in liquid metal plasma-facing materials such as liquid Li, Sn, and Li-Sn are of fundamental importance in designing m…
Ab Initio Bethe-Salpeter Equation Approach to Neutral Excitations in Molecules with Numeric Atom-Centered Orbitals
Chi Liu, Jan Kloppenburg, Xinguo Ren +3
The Bethe-Salpeter equation (BSE) based on GW quasiparticle levels is a successful approach for calculating the optical gaps and spectra of solids and also for predicting the neutr…
Comparing particle-particle and particle-hole channels of random-phase approximation
Muhammad N. Tahir, Xinguo Ren
We present a comparative study of particle-hole and particle-particle channels of random-phase approximation (RPA) for molecular dissociations of different bonding types. We introd…
VS: a Kondo lattice based on intercalation of van der Waals layered transition metal dichalcogenide
Jingjing Niu, Zhilin Li, Sixian Yang +10
Since the discovery of graphene, a tremendous amount of two dimensional (2D) materials have surfaced. Their electronic properties can usually be well understood without considering…
Test set for materials science and engineering with user-friendly graphic tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations
Igor Ying Zhang, Andrew J. Logsdail, Xinguo Ren +3
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and er…
First-principles calculation of optical responses based on nonorthogonal localized orbitals
Chong Wang, Sibo Zhao, Xiaomi Guo +4
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method b…
First-principles calculations and model analysis of plasmon excitations in graphene
Pengfi Li, Xinguo Ren, Lixin He
Plasmon excitations in free-standing graphene and graphene/hexagonal boron nitride (hBN) heterostructure are studied using linear-response time-dependent density functional theory…
Strong charge and spin fluctuations in LaOFeSe
Guangxi Jin, Yilin Wang, Xi Dai +2
The electronic structure and magnetic properties of the strongly correlated material LaOFeSe are studied by using both the density function theory plus (DFT+…
The origin of hyperferroelectricity in LiO (=V, Nb, Ta, Os)
Pengfei Li, Xinguo Ren, Guang-Can Guo +1
The electronic and structural properties of LiO (=V, Nb, Ta, Os) are investigated via first-principles methods. We show that LiO belong to the recently proposed hy…
Large-scale ab initio simulations based on systematically improvable atomic basis
Pengfei Li, Xiaohui Liu, Mohan Chen +5
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techn…
First-Principles Description of Charge Transfer in Donor-Acceptor Compounds from Self-Consistent Many-Body Perturbation Theory
Fabio Caruso, Viktor Atalla, Xinguo Ren +3
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G…