Quantum-mechanical condensed matter simulations with CRYSTAL
Quantum-mechanical condensed matter simulations with CRYSTAL
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DOI：
10.1002/wcms.1360
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发表时间：
2018-07-01
影响因子：
11.4
通讯作者：
Kirtman, Bernard
中科院分区：
文献类型：
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作者：
Dovesi, Roberto;Erba, Alessandro;Kirtman, Bernard
介绍了用于固体量子力学从头计算模拟的Crystal程序的最新版本。该程序采用原子中心的高斯型函数作为基组，这使得它可以执行全电子以及赝势计算。任何周期性的系统都可以在相同的精度水平下进行处理（从0 D分子、簇和纳米晶体到1D聚合物、螺旋、纳米棒和纳米管，到2D单层和表面的平板模型，到实际的3D块状晶体），而不需要沿着0-2D系统的非周期性方向进行任何人为的沿着重复。密度泛函理论计算可以用属于几类的各种泛函来执行：局域密度（LDA），广义梯度（GGA），元GGA，全局杂化，范围分离杂化和自洽系统特定杂化。特别是，混合泛函可以使用在一个温和的计算成本，相当于纯LDA和GGA配方，因为精确的非局部Fock交换的有效实施。在计算的所有步骤中，平移和点对称特征都得到了充分利用，从而大大降低了相应的计算成本。计算的各种性质包括电子结构（包括磁性自旋极化开壳层系统，电子密度分析），几何形状（包括完全或约束优化，过渡态搜索），振动特性（频率、红外和拉曼强度、声子态密度）、热性质（准谐波近似）、线性和非线性光学性质（静态和动态[超]极化率），应变特性（弹性、压电性、光弹性）、电子传输特性（玻尔兹曼、跨纳米结的传输）以及X射线和非弹性中子谱。该程序以串行、并行和大规模并行版本分发。在本文中，描述了在过去4年中（自2013年12月发布上一个公开版本Crystal 14以来）设计和实施的原始开发。
The latest release of the Crystal program for solid-state quantum-mechanical ab initio simulations is presented. The program adopts atom-centered Gaussian-type functions as a basis set, which makes it possible to perform all-electron as well as pseudopotential calculations. Systems of any periodicity can be treated at the same level of accuracy (from 0D molecules, clusters and nanocrystals, to 1D polymers, helices, nanorods, and nanotubes, to 2D monolayers and slab models for surfaces, to actual 3D bulk crystals), without any artificial repetition along nonperiodic directions for 0-2D systems. Density functional theory calculations can be performed with a variety of functionals belonging to several classes: local-density (LDA), generalized-gradient (GGA), meta-GGA, global hybrid, range-separated hybrid, and self-consistent system-specific hybrid. In particular, hybrid functionals can be used at a modest computational cost, comparable to that of pure LDA and GGA formulations, because of the efficient implementation of exact nonlocal Fock exchange. Both translational and point-symmetry features are fully exploited at all steps of the calculation, thus drastically reducing the corresponding computational cost. The various properties computed encompass electronic structure (including magnetic spin-polarized open-shell systems, electron density analysis), geometry (including full or constrained optimization, transition-state search), vibrational properties (frequencies, infrared and Raman intensities, phonon density of states), thermal properties (quasi-harmonic approximation), linear and nonlinear optical properties (static and dynamic [hyper]polarizabilities), strain properties (elasticity, piezoelectricity, photoelasticity), electron transport properties (Boltzmann, transport across nanojunctions), as well as X-ray and inelastic neutron spectra. The program is distributed in serial, parallel, and massively parallel versions. In this paper, the original developments that have been devised and implemented in the last 4 years (since the distribution of the previous public version, Crystal14, occurred in December 2013) are described.