Plane Wave Basis(平面波基础)研究综述
Plane Wave Basis 平面波基础 - We derive the leading correction to the proximity-force approximation valid for such intermediate temperatures by developing the scattering formula in the plane-wave basis. [1] For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals is optimized and independent of the basis set used, there are no problems with using plane-wave basis sets. [2] Kohn-Sham wave functions 35 were expanded on a plane-wave basis with cutoff energy of 600 eV. [3] RESPACK receives its input data from a band-calculation code using norm-conserving pseudopotentials with plane-wave basis sets. [4] A plane-wave basis set with the kinetic energy cutoff of 500 eV is used for the expansion of the electronic wave functions. [5] Valence electrons were described explicitly using a plane-wave basis set with an energy cutoff of 450 eV. [6] Periodic calculations using plane-wave basis sets were used to model the crystalline environment. [7] A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane-wave basis set. [8] These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a plane-wave basis with norm-conserving, multiple-projector pseudopotentials. [9] We show that it suffices to use (n5/3η2/3+n4/3η2/3)no(1) gates to simulate electronic structure in the plane-wave basis with n spin orbitals and η electrons, improving the best previous result in second quantization up to a negligible factor while outperforming the first-quantized simulation when n=η2−o(1). [10] Second, Green’s function and plane-wave basis function serve as dictionaries for sparse representation of the acoustic signal in the frequency domain, and the corresponding decomposition coefficients are obtained by the enhanced ADMM algorithm. [11] The generalized gradient approximation in a plane wave basis was used for the exchange–correlation potential, and a quasi-harmonic approximation was employed to calculate the thermodynamic properties. [12]我们通过在平面波基础上开发散射公式，得出对这种中间温度有效的接近力近似的领先校正。 [1] 对于多体方法，例如 MCSCF 和 CASSCF，其中单电子轨道的数量被优化并且独立于使用的基组，使用平面波基组没有问题。 [2] Kohn-Sham 波函数 35 在平面波基础上扩展，截止能量为 600 eV。 [3] RESPACK 使用具有平面波基组的范数守恒赝势从频带计算代码接收其输入数据。 [4] 具有500 eV的动能截止的平面波基组用于扩展电子波函数。 [5] 使用能量截止值为 450 eV 的平面波基组明确描述了价电子。 [6] 使用平面波基组的周期性计算用于模拟结晶环境。 [7] 提出了一种直接轨道优化方法，用于使用实空间网格或平面波基组对激发电子态进行密度泛函计算。 [8] 这些结果是使用从头算辅助场量子蒙特卡罗 (AFQMC) 方法获得的，该方法在平面波基础上工作，具有范数守恒、多投影仪赝势。 [9] 我们表明，使用 (n5/3η2/3+n4/3η2/3)no(1) 门来模拟具有 n 个自旋轨道和 η 个电子的平面波基中的电子结构就足够了，提高了第二个之前的最佳结果当 n = η2−o(1) 时，量化到一个可忽略的因子，同时优于第一次量化的模拟。 [10] 其次，格林函数和平面波基函数作为声学信号在频域的稀疏表示的字典，通过增强的ADMM算法得到相应的分解系数。 [11] 交换相关势采用平面波基中的广义梯度近似，热力学性质采用准谐波近似计算。 [12]
density functional theory 密度泛函理论
By performing first-principles density functional theory calculations using the Perdew-Burke-Ernzerhof (PBE) hybrid functional including exact exchange (PBE0) and Green's function and screened Coulomb interaction approximation as implemented in the Vienna Ab initio Simulation Package using plane-wave basis sets within the projector-augmented wave method, we identify the specific valence-to-core band transition that results in the experimentally observed CL emission at 148 nm (8. [1] In this work, we apply density functional theory methods combined with plane-wave basis sets and periodic boundary conditions to investigate structural and electronic properties of prototypical lithium fluoride nanotubes featuring armchair, zig-zag, and square sheet (SSNT) configurations. [2] By means of spin-resolved density functional theory calculations using both atomic orbitals and plane-wave basis codes, we study the electronic and magnetic ground state of single-layer NbSe2. [3] This method provides a means to connect the non-local plane-wave basis to a localized basis by projecting the wave functions from a plane-wave density functional theory calculation to a localized Wannier orbital basis. [4] Density functional theory calculations with plane-wave basis sets are often used for theoretical investigations of solid materials; nevertheless, analysis techniques for open shell structures are i. [5] Using CASTEP program, which uses the density functional theory (DFT), with a plane wave basis, the structural, electronic, and mechanical properties of pure Si and the solid solution Si1−xBx (0. [6] ABSTRACT With the aim of systematically comparing two popular approaches to density functional theory – all-electron calculations with local basis sets, and periodic calculations employing plane wave basis sets and norm-conserving pseudopotentials – we have computed complete-basis binding energies across the S22 set of intermolecular interactions, a dataset consisting of noncovalent interactions of small- and medium-sized molecules containing first- and second-row atoms, using the Troullier-Martins norm-conserving pseudopotentials with SPW92, a local spin-density approximation; and PBE, a generalised gradient approximation. [7] Real-space grid-based applications of Density Functional Theory (DFT) using the Projector Augmented Wave method (PAW) can give the same accuracy as DFT codes relying on a plane wave basis set but exhibit an improved scalability on distributed memory machines. [8] All calculations are carried out in the framework of the density functional theory (DFT/PBE and DFT/PZ) using plane wave basis sets and additionally verified by the multiple scattering method. [9] Performed applying the density functional theory (DFT) with the Bpw91/6-311G(d, p) in addition to boundary conditions with plane wave basis set. [10] The paper presents a first-principle study of electronic structure and dielectric properties of calcium and strontium azides carried out in the framework of the density functional theory using a numerical pseudoatomic orbital basis set and a plane wave basis set. [11]通过使用 Perdew-Burke-Ernzerhof (PBE) 混合泛函执行第一性原理密度泛函理论计算，包括精确交换 (PBE0) 和格林函数以及在 Vienna Ab initio Simulation Package 中使用平面波基组实现的筛选库仑相互作用近似在投影仪增强波方法中，我们确定了导致实验观察到的 148 nm CL 发射的特定价核带跃迁（8. [1] 在这项工作中，我们应用密度泛函理论方法结合平面波基组和周期性边界条件来研究具有扶手椅、之字形和方形片 (SSNT) 配置的原型氟化锂纳米管的结构和电子特性。 [2] 通过使用原子轨道和平面波基码的自旋分辨密度泛函理论计算，我们研究了单层 NbSe2 的电子和磁性基态。 [3] 该方法通过将平面波密度泛函理论计算中的波函数投影到局部 Wannier 轨道基上，提供了一种将非局部平面波基连接到局部基的方法。 [4] 平面波基组的密度泛函理论计算通常用于固体材料的理论研究；然而，开壳结构的分析技术是 i。 [5] 使用使用密度泛函理论 (DFT) 的 CASTEP 程序，以平面波为基础，计算纯 Si 和固溶体 Si1-xBx (0. [6] 摘要 为了系统地比较两种流行的密度泛函理论方法——使用局部基组的全电子计算，以及使用平面波基组和范数守恒赝势的周期性计算——我们计算了 S22 集的全基结合能分子间相互作用的数据集，由包含第一排和第二排原子的中小型分子的非共价相互作用组成，使用带有 SPW92 的 Troullier-Martins 范数守恒赝势，一种局部自旋密度近似；和 PBE，一种广义梯度近似。 [7] nan [8] nan [9] nan [10] nan [11]
generalized gradient approximation 广义梯度近似
Among the selected XC functionals include the local density approximation (LDA), generalized gradient approximation (GGA), meta-generalized gradient approximation (MGGA) (using the linear combination of atomic orbitals basis scheme) and Heyd–Scuseria–Ernzerhof-06 (HSE06) (using the plane-wave basis scheme). [1]选定的 XC 泛函包括局部密度近似 (LDA)、广义梯度近似 (GGA)、元广义梯度近似 (MGGA)（使用原子轨道基方案的线性组合）和 Heyd-Scuseria-Ernzerhof-06 (HSE06 )（使用平面波基方案）。 [1]
time dependent density 时间相关密度
Here, we describe a massively parallel implementation of large-scale linear-response time-dependent density functional theory (LR-TDDFT) to calculate the excitation energies and wave functions of solids with plane-wave basis set. [1]在这里，我们描述了大规模线性响应时间相关密度泛函理论（LR-TDDFT）的大规模并行实现，以计算具有平面波基组的固体的激发能量和波函数。 [1]
plane wave basis set
The preferred formation of diastereopure crystals over that of diastereomeric mixture crystals was interrogated by comparing the cohesive energies (Ecoh) of the respective crystals, as obtained via DFT calculations under periodic boundary conditions with a plane wave basis set based on the experimentally determined X-ray crystallographic structure. [1] We mention technical aspects of computer code implementations of periodic coupled cluster theories in different numerical frameworks of the one-electron orbital basis; the projector-augmented-wave formalism using a plane wave basis set and the numeric atom-centered-orbital (NAO) with resolution-of-identity. [2] ABSTRACT With the aim of systematically comparing two popular approaches to density functional theory – all-electron calculations with local basis sets, and periodic calculations employing plane wave basis sets and norm-conserving pseudopotentials – we have computed complete-basis binding energies across the S22 set of intermolecular interactions, a dataset consisting of noncovalent interactions of small- and medium-sized molecules containing first- and second-row atoms, using the Troullier-Martins norm-conserving pseudopotentials with SPW92, a local spin-density approximation; and PBE, a generalised gradient approximation. [3] 0 were evaluated by electronic structure calculations using both localized Gaussian basis and plane wave basis sets. [4] Real-space grid-based applications of Density Functional Theory (DFT) using the Projector Augmented Wave method (PAW) can give the same accuracy as DFT codes relying on a plane wave basis set but exhibit an improved scalability on distributed memory machines. [5] All calculations are carried out in the framework of the density functional theory (DFT/PBE and DFT/PZ) using plane wave basis sets and additionally verified by the multiple scattering method. [6] Our standard level of energy calculation is DFT GGA (PBE) using a plane wave basis set. [7] Performed applying the density functional theory (DFT) with the Bpw91/6-311G(d, p) in addition to boundary conditions with plane wave basis set. [8] A diabatization method is developed for the approximated description of the photoinduced charge separation/transfer processes in the van der Waals (vdW) heterostructure complex, which is based on the wavefunction projection approach using a plane wave basis set in the framework of the single-particle picture. [9] The paper presents a first-principle study of electronic structure and dielectric properties of calcium and strontium azides carried out in the framework of the density functional theory using a numerical pseudoatomic orbital basis set and a plane wave basis set. [10]通过比较各个晶体的内聚能 (Ecoh)，通过在周期性边界条件下与平面波基组基于实验确定的 X 射线的 DFT 计算获得的内聚能 (Ecoh) 来询问非对映体混合物晶体的优选形成。晶体结构。 [1] 我们提到了在单电子轨道基础的不同数值框架中周期性耦合簇理论的计算机代码实现的技术方面；使用平面波基组和具有同一性分辨率的数字原子中心轨道（NAO）的投影增强波形式。 [2] 摘要 为了系统地比较两种流行的密度泛函理论方法——使用局部基组的全电子计算，以及使用平面波基组和范数守恒赝势的周期性计算——我们计算了 S22 集的全基结合能分子间相互作用的数据集，由包含第一排和第二排原子的中小型分子的非共价相互作用组成，使用带有 SPW92 的 Troullier-Martins 范数守恒赝势，一种局部自旋密度近似；和 PBE，一种广义梯度近似。 [3] nan [4] nan [5] nan [6] nan [7] nan [8] nan [9] nan [10]
plane wave basis function
Moreover, the scheme is seen to have two remarkable properties when solution is performed over an entire obstacle: i) it has a condition number of 1 for all positive-real wavenumber k on any closed geometry when a specific choice of cylindrical basis functions are used; ii) when modelling two domains separated by a barrier domain, the two problems are numerical uncoupled when plane wave basis functions are used - this is the case in reality but is not achieved by any other BIE representation that the authors are aware of. [1] By introducing suitable transformations, we define new plane wave basis functions and derive error estimates of the approximate solutions generated by the proposed discretization method for the considered homogeneous equations. [2]此外，当在整个障碍物上执行求解时，该方案被视为具有两个显着的特性：i）当使用特定选择的圆柱基函数时，对于任何闭合几何上的所有正实波数 k，它的条件数为 1 ; ii) 当对由障碍域分隔的两个域进行建模时，当使用平面波基函数时，这两个问题在数值上是不耦合的——这在现实中是这样的，但作者知道的任何其他 BIE 表示都没有实现。 [1] 通过引入合适的变换，我们定义了新的平面波基函数，并推导出所考虑的齐次方程所提出的离散化方法生成的近似解的误差估计。 [2]