hybrid functional, adiabatic connection, HSE

J. Chem. Phys. 105, 9982 (1996); doi:10.1063/1.472933 (4 pages)

Rationale for mixing exact exchange with density functional approximations

John P. Perdew¹, Matthias Ernzerhof¹, and Kieron Burke²

 

 

J. Chem. Phys. 124, 154709 (2006); doi:10.1063/1.2187006 (13 pages)

Screened hybrid density functionals applied to solids

J. Paier¹, M. Marsman¹, K. Hummer¹, G. Kresse¹, I. C. Gerber², and J. G. Ángyán²

 

CH/pi interaction

http://www.tim.hi-ho.ne.jp/dionisio/

J. Chem. Theory Comput. 2010, 6, 2935–2947,
Structural Survey of Zinc-Containing Proteins and
Development of the Zinc AMBER Force Field (ZAFF)
Martin B. Peters, Yue Yang, Bing Wang, La´szlo´ Fu¨sti-Molna´r, Michael N. Weaver,
and Kenneth M. Merz, Jr.*
MCPB program

物質

SrVO3, CaVO3 - Mott
FeSb2, FeAs2, CoSb2 - スクッテルダイトスクッテルダイトTX3 (T:遷移金属Co、Feなど、X:プニクトゲンP , As , Sb) - 熱電
- high Tc cuprate
alpha-,beta-,NaCoOn  - 熱電、CO phase
NaxCoO2
β-Ag0.33V2O5 and (b) β-Na0.33V2O5
スピネル
FeO、Fe3O4、Fe2O3
LiCoO2　LiMn2O4 Li電極
Al2O3, HfO2, ZrO2, Ta2O5, La2O3、TiSi2、Ta2O5、TiN - ゲート構造

dirac coneの出現条件関連

J. von Neumann and E.P. Wigner,  Phys. Z. 30 467 (1929)
 E Teller, J. Phys.Chem.41 (1937) 109
M.V. Berry and M. Wilkinson , Proc. R. Soc. Lond. A 392 (1984) 15

delta-SCF, Δ-SCF

通常のDFTの解に対して、occupied stateに穴を開けてSCFを実行する。

CP2K、XAS core level

Inner-shell spectroscopy by the Gaussian and augmented plane wave method

Marcella Iannuzzi and Jürg Hutter 

Phys. Chem. Chem. Phys., 2007, 9, 1599-1610
DOI: 10.1039/B615522G 

A method for inner-shell spectroscopy simulations based on all-electron GAPW is presented. Accuracy and efficiency are discussed for molecular and condensed matter systems.