scholarly journals Erratum: “Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions” [J. Chem. Phys. 143, 102814 (2015)]

2015 ◽  
Vol 143 (18) ◽  
pp. 189901
Author(s):  
Hitesh J. Changlani ◽  
Huihuo Zheng ◽  
Lucas K. Wagner
Keyword(s):  
Density Matrix ◽  
Ab Initio ◽  
Chem Phys ◽  
Energy Model ◽  
Low Energy ◽  
Model Hamiltonians

scholarly journals Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions

2015 ◽  
Vol 143 (10) ◽  
pp. 102814 ◽  
Author(s):  
Hitesh J. Changlani ◽  
Huihuo Zheng ◽  
Lucas K. Wagner
Keyword(s):  
Density Matrix ◽  
Ab Initio ◽  
Energy Model ◽  
Low Energy ◽  
Model Hamiltonians

scholarly journals RESPACK: An ab initio tool for derivation of effective low-energy model of material

2021 ◽  
Vol 261 ◽  
pp. 107781
Author(s):  
Kazuma Nakamura ◽  
Yoshihide Yoshimoto ◽  
Yusuke Nomura ◽  
Terumasa Tadano ◽  
Mitsuaki Kawamura ◽  
...  
Keyword(s):  
Ab Initio ◽  
Energy Model ◽  
Low Energy

scholarly journals Ab initio Derivation of Low-Energy Model for κ-ET Type Organic Conductors

2009 ◽  
Vol 78 (8) ◽  
pp. 083710 ◽  
Author(s):  
Kazuma Nakamura ◽  
Yoshihide Yoshimoto ◽  
Taichi Kosugi ◽  
Ryotaro Arita ◽  
Masatoshi Imada
Keyword(s):  
Ab Initio ◽  
Organic Conductors ◽  
Energy Model ◽  
Low Energy

New developments in the ab initio determination of transition metal alloys phase diagram

1993 ◽  
Vol 90 ◽  
pp. 249-254 ◽  
Author(s):  
C Wolverton ◽  
M Asta ◽  
S Ouannasser ◽  
H Dreyssé ◽  
D de Fontaine
Keyword(s):  
Phase Diagram ◽  
Transition Metal ◽  
Ab Initio ◽  
Metal Alloys ◽  
New Developments ◽  
Transition Metal Alloys

$\mathit{Ab\!-\!initio}$ Determination of Magnetic Interface Coupling Constants for Magnetic Multilayers

1997 ◽  
Vol 7 (11) ◽  
pp. 1299-1304 ◽  
Author(s):  
P. Weinberger ◽  
C. Sommers ◽  
U. Pustogowa ◽  
L. Szunyogh ◽  
B. Újfalussy
Keyword(s):  
Ab Initio ◽  
Magnetic Multilayers ◽  
Coupling Constants ◽  
Interface Coupling

Ab initio structure determination of cytochrome c6 by combined reciprocal space-real space approach

2003 ◽  
Vol 218 (1) ◽  
Author(s):  
K. Chowdhury ◽  
S. Ghosh ◽  
M. Mukherjee
Keyword(s):  
Cytochrome C ◽  
Ab Initio ◽  
Structure Determination ◽  
Direct Method ◽  
Real Space ◽  
Reciprocal Space ◽  
Cytochrome C6 ◽  
Ab Initio Structure ◽  
Space Approach

AbstractThe direct method program SAYTAN has been applied successfully to redetermine the structure of cytochrome c

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

scholarly journals The Degree of Oxidation of Graphene Oxide

Nanomaterials ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 560
Author(s):  
Alexandra Carvalho ◽  
Mariana C. F. Costa ◽  
Valeria S. Marangoni ◽  
Pei Rou Ng ◽  
Thi Le Hang Nguyen ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Ab Initio ◽  
State Of The Art ◽  
High Accuracy ◽  
Precise Determination ◽  
Photoemission Spectroscopy ◽  
Pristine Graphene ◽  
X Ray ◽  
Degree Of Oxidation

We show that the degree of oxidation of graphene oxide (GO) can be obtained by using a combination of state-of-the-art ab initio computational modeling and X-ray photoemission spectroscopy (XPS). We show that the shift of the XPS C1s peak relative to pristine graphene, ΔEC1s, can be described with high accuracy by ΔEC1s=A(cO−cl)2+E0, where c0 is the oxygen concentration, A=52.3 eV, cl=0.122, and E0=1.22 eV. Our results demonstrate a precise determination of the oxygen content of GO samples.

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