yambo: An ab initio tool for excited state calculations

Marini A; Hogan C; Gruning M; Varsano D

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yambo: An ab initio tool for excited state calculations

机译：yambo：从头算的工具，用于激发态计算

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摘要

yambo is an ab initio code for calculating quasiparticle energies and optical properties of electronic systems within the framework of many-body perturbation theory and time-dependent density functional theory. Quasiparticle energies are calculated within the GW approximation for the self-energy. Optical properties are evaluated either by solving the Bethe-Salpeter equation or by using the adiabatic local density approximation. yambo is a plane-wave code that, although particularly suited for calculations of periodic bulk systems, has been applied to a large variety of physical systems. yambo relies on efficient numerical techniques devised to treat systems with reduced dimensionality, or with a large number of degrees of freedom. The code has a user-friendly command-line based interface, flexible 110 procedures and is interfaced to several publicly available density functional ground-state codes.

机译：yambo是一个从头算代码，用于在多体摄动理论和时变密度泛函理论的框架内计算电子系统的准粒子能量和光学特性。在自能量的GW近似值内计算准粒子能量。通过求解Bethe-Salpeter方程或通过使用绝热局部密度近似来评估光学性质。 yambo是一种平面波代码，尽管它特别适合于计算周期性整体系统，但已应用于多种物理系统。 yambo依赖于有效的数值技术，该数值技术被设计用于处理维数减少或自由度很高的系统。该代码具有用户友好的基于命令行的界面，灵活的110程序，并且与多个公共可用的密度功能基态代码接口。

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来源
《Computer physics communications》 |2009年第8期|共12页
作者
Marini A; Hogan C; Gruning M; Varsano D;
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正文语种 eng
中图分类计算机的应用;
关键词
Electronic structure; Optical properties; Excitons; Quasiparticles;

机译：电子结构;光学性能;激子;拟粒子;

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专利

1. yambo: An ab initio tool for excited state calculations [J] . Marini A, Hogan C, Gruning M, Computer physics communications . 2009,第8期

机译：yambo：从头算的工具，用于激发态计算
2. Excited States of 4-Aminobenzonitrile (ABN) and 4-Dimethylaminobenzonitrile (DMABN): Time-resolved Resonance Raman, Transient Absorption, Fluorescence, and ab Initio Calculations [J] . C. Ma, W. M. Kwok, P. Matousek, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第14期

机译：4-氨基苄腈（ABN）和4-二甲基氨基苄腈（DMABN）的激发态：时间分辨共振拉曼，瞬态吸收，荧光和从头算
3. Electroabsorption measurements and ab initio calculations of the dipolar properties of 2-(2 '-hydroxyphenyl)-benzothiazole and -benzoxazole: two photostabilizers that undergo excited-state proton transfer [J] . Premvardhan L., Peteanu L. Chemical Physics Letters . 1998,第5a6期

机译：2-（2'-羟苯基）-苯并噻唑和-苯并恶唑的偶极性质的电吸收测量和从头算计算：经历激发态质子转移的两种光稳定剂
4. TD-DFT and Ab Initio Calculations of the High- Energy Materials Ground and Excited States Elucidate the Experimental UV-Raman Data [C] . Nataliya S Myshakina, Sanford A Asher International Conference on Raman Spectroscopy . 2010

机译：高能量材料地面和兴奋状态的TD-DFT和AB Initio计算阐明了实验UV-Raman数据
5. Investigation on the mechanism of wear of single crystal diamond tool in nanometric cutting of iron using molecular dynamics (MD) and the development of generalized potential energy surfaces (GPES) based on ab initio calculations . [D] . Narulkar, Rutuparna. 2009

机译：基于从头算的分子动力学（MD）研究铁纳米加工中单晶金刚石刀具的磨损机理以及广义势能面（GPES）的发展。
6. Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentialsfrom High-Level Ab Initio Calculations [O] . AdityaN. Panda, Felix Plasser, Adelia J. A. Aquino, -1

机译：聚对苯撑亚乙烯基中的电子激发态：垂直激发和扭转势从高级从头算起
7. yambo: An ab initio tool for excited state calculations☆ [O] . Andrea Marini, Conor Hogan, Myrta Grüning, 2009

机译：yambo：用于激发态计算的从头算工具☆
8. Ab Initio Calculation of Ground- and Excited-State Properties of Surfaces [R] . Louie, S. G. 1987

机译：从头计算表面的地面和激发态特性

yambo: An ab initio tool for excited state calculations

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