✦ LIBER ✦

with screened hybrid density functional theory

✍ Scribed by El-Mellouhi, Fedwa; Brothers, Edward N.; Lucero, Melissa J.; Scuseria, Gustavo E.

Book ID: 120232712
Publisher: The American Physical Society
Year: 2011
Tongue: English
Weight: 607 KB
Volume: 84
Category: Article
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.84.115122

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density-Functional Theory with Screened

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

✍ Ruiz, Victor G.; Liu, Wei; Zojer, Egbert; Scheffler, Matthias; Tkatchenko, Alexa 📂 Article 📅 2012 🏛 The American Physical Society 🌐 English ⚖ 489 KB

as seen via screened-exchange hybrid den

as seen via screened-exchange hybrid density functional theory

✍ Pohl, Johan; Albe, Karsten 📂 Article 📅 2013 🏛 The American Physical Society 🌐 English ⚖ 859 KB

) clusters: Theoretical study using scre

) clusters: Theoretical study using screened hybrid density functional theory

✍ Yang, Yu; Liu, Haitao; Zhang, Ping 📂 Article 📅 2011 🏛 The American Physical Society 🌐 English ⚖ 749 KB

Conductivity Limits in CuAlO 2 from Scre

Conductivity Limits in CuAlO 2 from Screened-Hybrid Density Functional Theory

✍ Scanlon, David O.; Watson, Graeme W. 📂 Article 📅 2010 🏛 American Chemical Society 🌐 English ⚖ 887 KB

Screened-exchange stress tensor in densi

Screened-exchange stress tensor in density functional theory

✍ Gibson, Michael C.; Brand, Stuart; Clark, Stewart J. 📂 Article 📅 2006 🏛 The American Physical Society 🌐 English ⚖ 76 KB

General hybrid density functional theory

✍ Garnet Kin-Lic Chan 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 137 KB 👁 1 views

We generalize hybrid density functional theory to finite temperatures. We find that the internal potential generated by the orbital functionals leads to complications in the statistical mechanics of the reference system and the self-consistent procedure to obtain the density.