density functional theoryelectronic structurehexagonal goldinterface energyIn recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and nanotechnology. As bulk gold crystallizes in the fcc phase, surface effects can play an important role...
Supplementary to \Melting Si: beyond density functional theory I. 基本设置 我们使用了两种PAW势来进行计算。对于SCAN和PBE计算,使用了标准的Si PAW势(命名为S1),而对于HSE06和RPA计算,使用了更精确的Si _{GW} PAW势(在补充材料中我们将简写为HSE)。所有计算的平面波能量截断值均设置为245 eV,默认精度(PREC...
Real-time time-dependent density-functional theory (RT-TDDFT) and linear response time-dependent density-functional theory (LR-TDDFT) are two important approaches to simulate electronic spectra. However, the basis sets used in such calculations are usually the ones designed mainly for electronic grou...
Among the various implementations of DFT, we find that density-potential functional theory (DPFT)26,27,28,29,30,31 is uniquely qualified for achieving our objectives. When combined with our energy functional for dispersal (Eq. (2)), DPFT delivers the equilibrium density $${n}_{s}[{V}_...
A molecular film was modeled using two approaches: (1) density functional theory (DFT) was used to optimize a single RDX molecule interacting with its periodic images, and (2) a group of nine molecules extracted from the crystal structure was deposited on the surface and interacted with its ...
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting...
Keywords:Densityfunctionaltheory,Ramanscattering,Rhodamine,Solventefect I.INTR0DUCT10N Rhodaminefamilyisonekindofxanthene—baseddyes andhasbeenwidelyemployedasprobemoleculesto studytheimages『1—5]thesurfaceenhancedRaman scatteringfSERS)f6—12],andthefluorescentsensor— ...
We applied a mathematical theory, Compressive Sensing (CS), for image reconstruction to EPI images. With the use of CS, it is possible to undersample thek-space data while preserving image quality. Thus, it allows a more extend coverage of the imaged object per unit time. EPI image ...
Here we used first principles, hybrid density functional theory analysis to investigate the electronic structure and magneto-optical properties of titanium-related point defects in diamond. Our theoretical results including the paramagnetic S = 1/2 ground state, the calculated zero-phonon lines, quasi-...
behind that are: 1) Crystal structures have so many formations, such as a different number of elements and number of atoms in a unit cell. It is hard to come up with a unified representation to make GANs learn from them like images or text; 2) GANs used in computer vision cannot ...