First-principles codes for computational crystallography in the Quantum-ESPRESSO package

被引：218

作者：

Scandolo, S ^{[1
]}

Giannozzi, P

Cavazzoni, C

de Gironcoli, S

Pasquarello, A

Baroni, S

机构：

[1] INFM, Democritos Natl Simulat Ctr, I-34014 Trieste, Italy

[2] Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy

[3] Scuola Normale Super Pisa, I-56126 Pisa, Italy

[4] CINECA, I-40033 Casalecchio Di Reno, Italy

[5] Sch Adv Int Studies, I-34014 Trieste, Italy

[6] Ecole Polytech Fed Lausanne, Inst Theorie Phenomenes Phys, CH-1015 Lausanne, Switzerland

[7] Inst Romand Rech Numer Phys Mat, CH-1015 Lausanne, Switzerland

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2005年 / 220卷 / 5-6期

关键词：

ab-initio calculations; molecular dynamics; phonons; elasic constants; high-pressure; Quantum-ESPRESSO computer program; computational crystallography;

D O I：

10.1524/zkri.220.5.574.65062

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The Quantum-ESPRESSO package is a multipurpose and multi-platform software for ab-initio calculations of condensed matter (periodic and disordered) systems. Codes in the package are based on density functional theory and on a plane wave/pseudopotential description of the electronic ground state and are ideally suited for structural optimizations (both at zero and at finite temperature), linear response calculations (phonons, elastic constants, dielectric and Raman tensors, etc.) and high-temperature molecular dynamics. Examples of applications of the codes included in the package are briefly discussed.

引用

页码：574 / 579

页数：6

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