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科研机构

北京大学 [13]

上海应用物理研究所 [3]

山东大学 [3]

厦门大学 [2]

计算技术研究所 [2]

福建物质结构研究所 [2]

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期刊论文 [35]

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浏览/检索结果: 共36条，第1-10条

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	Many-core acceleration of the first-principles all-electron quantum perturbation calculations 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 267, 页码: 8 作者: Shang, Honghui; Duan, Xiaohui; Li, Fang; Zhang, Libo; Xu, Zhiqian 收藏 \| 浏览/下载：52/0 \| 提交时间：2021/12/01 Density-functional perturbation theory Many-core architecture Linear scaling MPI Numeric atomic orbitals
	Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 258, 页码: 11 作者: Shang, Honghui; Liang, WanZhen; Zhang, Yunquan; Yang, Jinlong 收藏 \| 浏览/下载：151/0 \| 提交时间：2021/12/01 Density-functional perturbation theory Linear scaling MPI Numeric atomic orbitals Density-function theory
	Infrared Spectroscopic and Theoretical Studies of the 3d Transition Metal Oxyfluoride Molecules 期刊论文 INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 15, 页码: 9796-9810 作者: Wei, R; Fang, ZT; Vasiliu, M; Dixon, DA; Andrews, L 收藏 \| 浏览/下载：38/0 \| 提交时间：2020/10/16 DENSITY-FUNCTIONAL CALCULATIONS 2ND-ORDER PERTURBATION-THEORY COUPLED-CLUSTER THEORY MATRIX-ISOLATION OXYGEN DIFLUORIDE BENCHMARK CALCULATIONS ELECTRONIC-STRUCTURE VIBRATIONAL-SPECTRA TRIPLE EXCITATIONS CORRELATION-ENERGY
	Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings 期刊论文 ADVANCED ELECTRONIC MATERIALS, 2017, 卷号: 3, 期号: 11 作者: Nakamura, Yuma; Zhao, Tianqi; Xi, Jinyang; Shi, Wen; Wang, Dong 收藏 \| 浏览/下载：32/0 \| 提交时间：2019/04/09 2d Materials Carrier Mobility Calculations Density Functional Perturbation Theory Electron-phonon Couplings Stanene
	Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2017 Suo, Bingbing; Shen, Kaiyuan; Li, Zhendong; Liu, Wenjian 收藏 \| 浏览/下载：7/0 \| 提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY MULTIREFERENCE PERTURBATION-THEORY GAUSSIAN-BASIS SETS GENERALIZED-GRADIENT-APPROXIMATION CORRELATED MOLECULAR CALCULATIONS CONFIGURATION-INTERACTION METHOD POTENTIAL-ENERGY SURFACES MODEL-SPACE COEFFICIENTS COUPLED-CLUSTER METHOD ANO BASIS-SETS
	Theoretical Investigation of Ta2O5, TaON, and Ta3N5: Electronic Band Structures and Absolute Band Edges 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2017 Cui, Zhi-Hao; Jiang, Hong 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 VISIBLE-LIGHT IRRADIATION DENSITY-FUNCTIONAL THEORY BODY PERTURBATION-THEORY TANTALUM OXYNITRIDE (OXY)NITRIDE PHOTOCATALYSTS DERIVATIVE DISCONTINUITIES NEUTRON-DIFFRACTION ENERGY CALCULATIONS OPTICAL-PROPERTIES CRYSTAL-STRUCTURE
	Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings 期刊论文 ADVANCED ELECTRONIC MATERIALS, 2017, 卷号: 3 作者: Nakamura, Yuma[1]; Zhao, Tianqi[2]; Xi, Jinyang[3]; Shi, Wen[4]; Wang, Dong[5] 收藏 \| 浏览/下载：18/0 \| 提交时间：2019/04/24 2D materials carrier mobility calculations density functional perturbation theory electron-phonon couplings stanene
	Recent developments in the ABINIT software package 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2016, 卷号: 205, 页码: 106-131 作者: Gonze, X.; Jollet, F.; Araujo, F. Abreu; Adams, D.; Amadon, B. 收藏 \| 浏览/下载：25/0 \| 提交时间：2018/07/30 First-principles calculation Electronic structure Density Functional Theory Many-Body Perturbation Theory
	Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Li, Zhendong; Liu, Wenjian 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY COUPLED-CLUSTER METHOD MULTIREFERENCE PERTURBATION-THEORY MOLECULAR-EXCITATION ENERGIES LINEAR-RESPONSE THEORY WAVE-FUNCTION PEPTIDE RADICALS PROGRAM PACKAGE ORBITAL THEORY SPIN-DENSITY
	Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY B, 2016 Liu, Lihong; Liu, Jian; Martinez, Todd J. 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 POTENTIAL-ENERGY SURFACES EXCITED-STATE DYNAMICS MULTICONFIGURATIONAL PERTURBATION-THEORY RETINAL CHROMOPHORE MODEL DENSITY-FUNCTIONAL THEORY MOLECULAR-ORBITAL METHODS MOTION COUPLED-CLUSTER CONICAL INTERSECTIONS PENTADIENIMINIUM CATION QUANTUM-CHEMISTRY

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