Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure.

نویسندگان

  • Tomasz A Wesolowski
  • Sapana Shedge
  • Xiuwen Zhou
چکیده

s nad [ρ A ,ρ B ] and E xc nad [ρ A ,ρ B ] 5903 4.1.2. Spin-Density Generalization of T s nad [ρ A ,ρ B ] 5906 4.1.3. Linearization of the Functionals T s nad [ρ A ,ρ B ] and E xc nad [ρ A ,ρ B ] 5906 4.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

New Cascaded Multilevel Inverter With Reduced Power Electronic Components

In this paper, a new structure for cascade multilevel inverter is presented which consists of a series connection of several sub-multilevel units. Each sub-multilevel unit comprises of eight unidirectional switches, two bidirectional switches, and six DC voltage sources. For the proposed cascade topology, two algorithms are presented to produce all possible levels at the output voltage waveform...

متن کامل

Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter.

We present new developments on a density-based embedding strategy for the electronic structure of localized feature in periodic, metallic systems [see T. Kluner et al., J. Chem. Phys. 116, 42 (2002), and references therein]. The total system is decomposed into an embedded cluster and a background, where the background density is regarded as fixed. Its effect on the embedded cluster is modeled a...

متن کامل

Optimum Structures of a Cascaded Multilevel Inverter for Minimum Number of Power Electronic Devices

In this paper, several optimum structures of a cascaded multilevel inverter is proposed. This optimization is based on generation a constant number of output voltage levels by using minimum number of power switches or dc voltage sources or minimum amount of blocked voltage by power switches. In addition, the optimum structure for a constant number of dc voltage sources by using minimum number o...

متن کامل

First-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...

متن کامل

First-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • Chemical reviews

دوره 115 12  شماره 

صفحات  -

تاریخ انتشار 2015