Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a post DFT calculation approach, i.e. by applying the functional on the charge density calculated using any standard DFT code, thus obtaining a new improved value for the total energy of the system. Nonlocal calculation is computationally quite expensive and scales as N^2 where N is the number of points in which charge density is defined, and a massively parallel calculation is essential for a wider applicability of the new approach. In this article we present a code which acomplishes this goal.
Noncovalent van der Waals (vdW) interactions are responsible for a wide range of phenomena in matter. Popular density-functional methods that treat vdW interactions use disparate physical models for these intricate forces, and as a result the applicability of these methods is often restricted to a subset of relevant molecules and materials. Aiming towards a general-purpose density functional model of vdW interactions, here we unify two complementary approaches: nonlocal vdW functionals for polarization and interatomic methods for many-body interactions. The developed nonlocal many-body dispers…
The nonlocal van der Waals (NL-vdW) functionals [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] are being applied more and more frequently in solid-state physics, since they have shown to be much more reliable than the traditional semilocal functionals for systems where weak interactions play a major role. However, a certain number of NL-vdW functionals have been proposed during the last few years, such that it is not always clear which one should be used. In this work, an assessment of NL-vdW functionals is presented. Our test set consists of weakly bound solids, namely rare gases, layered …
We review the screening nature and many-body physics foundation of the van der Waals density functional (vdW-DF) method, a systematic approach to construct truly nonlocal exchange-correlation energy density functionals. To that end we define and focus on a class of consistent vdW-DF versions that adhere to the Lindhard screening logic of the full method formulation. The consistent-exchange vdW-DF-cx version and its spin extension represent the first examples of this class; In general, consistent vdW-DFs reflect a concerted expansion of a formal recast of the adiabatic-connection formula, an ex…
The description of the molecular solid phase of O$_2$, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional local and semilocal density functional approximations used in the Kohn-Sham formalism of density functional theory. The recently-developed van der Waals functionals that take into account nonlocal correlations have also shown subpar performance in this regard. The difficulty lies in the subtle balance between the van der Waals interactions and the exchange coupling between the antiferromagnetic and ferromagnetic molec…
Role of van der Waals bonding in layered oxide: Bulk vanadium pentoxide
稀疏物质的特征在于具有低电子密度的区域，并且其理解要求精确计算范德华（vdW）相互作用和其他键合的方法。在这里，我们提出了一个第一性原理密度泛函理论（DFT）研究的层状氧化物（V2 O 5）的散装结构，其中显示电荷空隙之间的层，我们强调的作用的VDW部队在建立材料的凝聚力。以前的第一性原理研究的结果涉及半局部近似的交换相关功能的DFT给出的结果与实验的两个面内晶格参数的晶胞，但高估了参数的堆叠方向。为了恢复第三个参数，我们通过vdW-DF方法包括非局部（色散）vdW相互作用[Dion等人，物理修订版信函92，246401（2004）]还测试交换风味的各种选择。我们发现，可转移的第一性原理vdw-DF计算稳定的散装结构。的vdw-DF方法给出的结果与实验的所有三个晶格参数相当好的协议。
We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all within the consistent formulation of the van der Waals density functional (vdW-DF) method [JPCM 32, 393001 (2020)]. Use of this chain of nonempirical XC functionals allows us to map when the inclusion of truly nonlocal exchange and of truly nonlocal correlation is important. Here we begin the mapping by addressing hard and soft material challenges: magnetic elements, perovskites, and biomolecular problems. We also pre…
It has been well established that nitrogen coordinated transition metal, TM-N$_{4}$-C (TM$=$Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results obtained using density functional theory calculations vary from one to another, which can lead to controversy. Herein, we assess the accuracy of the theoretical approach using different class of exchange-correlation functionals, i.e., Perdew-Burke-Ernzerhof (PBE) and revised PBE (RPBE), those with the Grimme's semiempirical dispersion correction (PBE+D3 and RPBE+…
By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients of sDFT are the nonadditive kinetic energy and exchange-correlation functionals which dominate it's accuracy. Even though, semilocal nonadditive functionals find a broad range of applications, their accuracy is somewhat limited especially for those systems where achieving balance between exchange-correlation interactions on one side and nonadditive kinetic energy on the other is crucial. In eQE 2.0, we improve drama…
Interplay between electronic and phononic energy dissipation channels in the adsorption of CO on Cu(110)
Instituto de Física Rosario (IFIR), CONICET-UNR（罗萨里奥物理研究所）；Universidad Nacional de Rosario（罗萨里奥国立大学）；Universidad Autónoma de Madrid（马德里自治大学）；Universidad del País Vasco (UPV/EHU)（巴斯克地区大学）；Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU)（材料物理中心）；Donostia International Physics Center DIPC（圣塞巴斯蒂安国际物理中心）
