We investigate the portability of standard norm-conserving pseudopotentials outside the density functional theory-local density approximation (DFT-LDA) framework, i.e., their use and interpretation as electron-ion effective potentials in valence-only diffusion Monte Carlo simulations. While first-...
Unsing the first principle plane wave ultrasoftpseudo potential methodof density functional theory (DFT) in the local optical approximation (LDA), the electronic structure and the linear optical properties of SiC polytypes are investigated. 在局域密度近似下 ,采用平面波超软赝势法对 Si C多型体的能带...
Pseudopotentials Javier Junquera
In the last three decades, atomistic electronic-structure methods have radically changed the way we think at materials theory and simulations. The 1998 Nobel prize in Chemistry given for density-functional theory (DFT) acknowledges this shift of paradigm. The ability to reduce the complexity of the...
机译:使用CUDA的GPU基于伪气相波的DFT计算的加速度 5. Chemical deductions made using valency interaction formulas, VIF, compared with quantitative computer calculations for: (1)~main group hydrides, (2)~hypervalent carbocations, (3)~study of 1,3 hydrogen transfer reactions. [D] . Alia, Joseph...
SG15:vastly used in ABACUSDFT calculation and numerical atomic orbital generation. PseudoDOJO: another widely used pseudopotential database, developed by Abinit group,including Lanthanide pseudopotentials (f-electrons frozen). The Rappe group: a collection of GGA pseudopotentials which are generated with...
Ab initio calculations using Kohn-Sham (KS) density functional theory (DFT)1,2can accurately describe the fundamental properties of various materials. However, its computational cost scales with the cube of the number of electrons in the simulation cell, which poses a major challenge to large-scal...
Bibliographyusedinthepresentlecture AtomiccalculationusingDFT: SolvingtheSchrodinger-likeequation OneparticleKohn-Shamequations Difficulty:howtodealaccuratelywithboth thecoreandvalenceelectrons CORE Difficulty:howtodealaccuratelywithboth thecoreandvalenceelectrons ...
Density functional theory (DFT) calculations using the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional are presented for a 1:1 cocrystal for... DV Dudenko,JR Yates,KDM Harris,... - 《Crystengcomm》 被引量: 11发表: 2013年 Electron density in Siand Cl Differences between the val...
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the adsorption of CO molecule... DC Sorescu,JT Yates - 《J.phys.chem.b》 被引量: 215发表: 1998年 Influence of gradient corrections on the bulk and surface properties ...