We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons are treated on an equal footing. As a practical example, we present a treatment of the orbital-dependent exact-exchange (EXX) energy and potential. A formulation in terms of a mixed product basis, which is constructed from products of LAPW basis functions, enables a solution of the optimized-effective-potential (OEP) equation with standard numerical algebraic tools and without shape approximations for the resulting potential. We find that the mixed product and LAPW basis sets must be properly balanced to obtain smooth and converged EXX potentials without spurious oscillations. The construction and convergence of the exchange potential is analyzed in detail for diamond. Our all-electron results for C, Si, SiC, Ge, GaAs semiconductors as well as Ne and Ar noble-gas solids are in very favorable agreement with plane-wave pseudopotential calculations. This confirms the adequacy of the pseudopotential approximation in the context of the EXX-OEP formalism and clarifies a previous contradiction between FLAPW and pseudopotential results.
Accurate structure factors from pseudopotential methods
硅的高精度实验结构因子在文献中是可用的，并且这些为用于构建全电子电荷密度的任何\emph{ab initio}方法提供了理想的测试。在最近的一篇论文中[J. R. Trail和D. M. Bird，Phys. Rev. B { \bf 60}，7863（1999）]已经开发了一种方法，用于通过重建所选原子的核心区域，从第一原理赝势计算获得精确的全电子电荷密度。在这里，这种方法被应用到体硅，结构因子推导和比较实验和全电位线性增强平面波结果（FLAPW）。我们还比较了假设芯区是球对称的结果，并与由赝价密度+冻结芯电子构造电荷密度的结果。这些近似值都不能提供准确的电荷密度。非球面重建被认为是准确的FLAPW的结果，并再现FLAPW和实验结果之间的残余误差。
Implementation and application of a DFT$+U$$+V$ approach within the all-electron FLAPW method
Peter Grünberg Institut, Forschungszentrum Jülich and JARA（彼得·格林伯格研究所，于利希研究中心和JARA）；Institute for Theoretical Physics, RWTH Aachen University（亚琛工业大学理论物理研究所）
Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our algorithm achieves a 1-2 orders of magnitude speedup compared to conventional GPW algorithms. Since our algorithm is well-suited for simulations with large basis sets, we applied it to 12 hybrid density functionals with pseudopotentials and a large uncontracted basis set to assess their performance on band gaps of 25 simple solids near the basis set limit. The la…
First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory
Smoothed truncated Coulomb potential for periodic Gaussian-basis Hartree--Fock exchange
Joint Center for Quantum Information and Computer Science, University of Maryland（马里兰大学量子信息与计算机科学联合中心）；Department of Mathematics, University of Maryland（马里兰大学数学系）；Department of Chemistry and Biochemistry, University of Maryland（马里兰大学化学与生物化学系）；Institute for Physical Science and Technology, University of Maryland（马里兰大学物理科学与技术研究所）
Native implementation of the machine-learned Skala exchange-correlation functional in CP2K: Unified one-centre reconstruction for molecular and condensed-phase calculations
Center for Advanced Systems Understanding (CASUS)（高级系统理解中心）；Helmholtz-Zentrum Dresden-Rossendorf（德累斯顿-罗斯多夫亥姆霍兹中心）；Department of Chemistry, University of Zurich（苏黎世大学化学系）；Institute of Artificial Intelligence, Technische Universität Dresden（德累斯顿工业大学人工智能研究所）
Shallow donor wavefunctions and donor-pair exchange in silicon: Ab initio theory and floating-phase Heitler-London approach
硅中浅施主的电子和核自旋是量子计算机中量子比特的有吸引力的候选者。浅施主交换门经常被调用来执行这种提议中的两个量子比特操作。本文采用密度泛函和赝势框架下的{ \it ab initio}计算方法，结合Si导带六个带边的全Bloch态，采用Kohn-Luttinger包络函数方法研究了Si中浅施主电子的性质.硅的导带边态之间的谷间干涉导致单电子束缚态电荷分布和双电子态交换耦合的振荡行为。施体电子电荷分布的行为受到来自Bloch函数的平面波和周期部分的干扰的强烈影响。对于两个捐助者，在海特勒-伦敦（HL）的方法内计算的交换耦合的振荡是由于单独的布洛赫函数的平面波部分，这是钉扎到杂质网站。该结果的鲁棒性通过放松对供体位点的相位钉扎来评估。我们介绍了一个更一般的理论方案，浮动相HL，从以前报道的施主交换振荡行为定性和定量证实。浮相形式主义提供了一个“假设”，即如何在理论上预测与更一般的限制势（如量子点）中的电子束缚态相关的电子特性中振荡行为的发生。
Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC
Center for Advanced Systems Understanding (CASUS)（高级系统理解中心）；Helmholtz-Zentrum Dresden-Rossendorf (HZDR)（德累斯顿-罗斯多夫亥姆霍兹中心）；Microsoft Research AI for Science（微软研究院科学人工智能）；Department of Chemistry, University of Zurich（苏黎世大学化学系）；Institute of Artificial Intelligence, Technische Universität Dresden（德累斯顿工业大学人工智能研究所）
