科學(xué)軟件網(wǎng)是一個(gè)以引進(jìn)國(guó)研軟件,提供軟件服務(wù)的營(yíng)業(yè)網(wǎng)站,網(wǎng)站由北京天演融智軟件有限公司創(chuàng)辦,旨在為國(guó)內(nèi)高校、科研院所和以研發(fā)為主的企業(yè)事業(yè)單位提供的科研軟件及相關(guān)軟件服務(wù)。截止目前,科學(xué)軟件網(wǎng)已獲得數(shù)百家國(guó)際軟件公司正式授權(quán),代理銷售科研軟件達(dá)一千余種,軟件涵蓋領(lǐng)域包括經(jīng)管,仿真,地球地理,生物化學(xué),工程科學(xué),排版及網(wǎng)絡(luò)管理等。同時(shí),還提供培訓(xùn)、課程(包含34款軟件,66門課程)、實(shí)驗(yàn)室解決方案和項(xiàng)目咨詢等服務(wù)。
A very recent extensive overview is given in:
WIEN2k: An APW+lo program for calculating the properties of solids.
P. Blaha, K.Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen and L.D. Marks,
J. Chem. Phys. 152, 074101 (2020)
Spin-orbit interactions can be considered via a second variational step using the scalar-relativistic eigenfunctions as basis. (See MacDonald 80, Singh 94 and Novak 97). In order to overcome the problems due to the missing p1/2 radial basis function in the scalar-relativistic basis (which corresponds to p3/2, we have recently extended the standard LAPW basis by an additional p1/2-local orbital'', i.e. a LO with a p1/2 basis function, which is added in the second-variational SO calculation (Kunes et al. 2001).
Wien2k 密度泛函理論計(jì)算固體的電子結(jié)構(gòu)軟件
計(jì)算參數(shù)
能力帶和態(tài)密度
電子密度和自旋密度、x射線結(jié)構(gòu)因子
Baders的分子中的原子概念
總能量、力、平衡幾何構(gòu)型、結(jié)構(gòu)優(yōu)化、分子動(dòng)力學(xué)
K.Parlinski's PHONON的接口Phonons
電場(chǎng)梯度、同質(zhì)異能位移、超精細(xì)場(chǎng)
自旋極化(鐵磁或反鐵磁結(jié)構(gòu)),自旋軌道耦合
x射線發(fā)射和吸收光譜,電子能譜
光學(xué)性質(zhì)
費(fèi)米表面
LDA, GGA, meta-GGA, LDA+U,軌道極化
中心和非中心對(duì)稱的細(xì)胞,內(nèi)置230個(gè)空間群
Institute of Materials Chemistry, TU Vienna
The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features. It has been licensed by more than 3000 user groups and has about 12000 citations on Google scholar (Blaha WIEN2k).
Wien2k 密度泛函理論計(jì)算固體的電子結(jié)構(gòu)軟件
Wien2k使用密度泛函理論計(jì)算固體的電子結(jié)構(gòu)。它基于鍵結(jié)構(gòu)計(jì)算準(zhǔn)確的方案——完全勢(shì)能(線性)增廣平面波((L)APW)+局域軌道(lo)方法。在密度泛函中可以使用局域(自旋)密度近似(LDA)或廣義梯度近似(GGA)。它已被近3000個(gè)用戶組授權(quán),在Google scholar上有大約12000個(gè)引用。
Wien2k包含很多Frotran90立程序,通過C-腳本連接到一起。您不僅可以在任何www-瀏覽器和w2web界面上運(yùn)行Wien2k,也可以輸入的短命令來運(yùn)行。
The current version is
WIEN2k_18.2
and was released on 17. July 2019. Version 18.2 is a minor update, while WIEN2k_18.1 was an important update, with new features (3ddens, afmsim, pes, speed-up for non-local der Waals) and fixing some bugs. Upgrading from WIEN2k_17 (or earlier) is highly recommended.
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科學(xué)軟件網(wǎng)是一個(gè)以引進(jìn)國(guó)外優(yōu)秀科研軟件,提供軟件服務(wù)的營(yíng)業(yè)網(wǎng)站,網(wǎng)站由北京天演融智軟件有限公司創(chuàng)辦,旨在為國(guó)內(nèi)高校、科研院所和以研發(fā)為主的企業(yè)事業(yè)單位提供優(yōu)秀的科研軟件及相關(guān)軟件服務(wù)。截止目前,科學(xué)軟件網(wǎng)已獲得數(shù)百家國(guó)際軟件公司正式授權(quán),代理銷售科研軟件數(shù)百種種,軟件涵蓋領(lǐng)域包括經(jīng)管,電力系統(tǒng)模擬,地球地理,生物化學(xué),工程科學(xué),排版及網(wǎng)絡(luò)管理等。同時(shí),還提供專業(yè)培訓(xùn)、視頻課程(包含34款軟件,66門課程)、實(shí)驗(yàn)室解決方案和項(xiàng)目咨詢等服務(wù)。
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