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知网期刊论文(122)
在“
Elsevier电子期刊
”中,
命中:
205
条,耗时:0.0999474 秒
在所有数据库中总计命中:
1,113
条
1.
Massively parallel and linear-scaling algorithm for second-order Møller-Plesset
perturbation
theory
applied to the study of supramolecular wires
作者:
Thomas Kjæ
;
rgaard
a
;
tkjaergaard@chem.au.dk
;
Pablo Baudin
a
;
Dmytro Bykov
a
;
Janus Juul Eriksen
a
;
Patrick Ettenhuber
a
;
Kasper Kristensen
a
;
Jeff Larkin
d
;
Dmitry Liakh
b
;
Filip Pawłowski
a
;
Aaron Vose
c
;
Yang Min Wang
a
;
Poul Jø
;
rgensen
a
关键词:
Linear Scaling Quantum Chemistry
;
Massively Parallel Quantum Chemistry Implementation
;
Supramolecular wires
;
Method development
刊名:Computer Physics Communications
出版年:2017
2.
Calculations with spectroscopic accuracy for energies, transition rates, hyperfine interaction constants, and Landé g
J
-factors in nitrogen-like Kr XXX
作者:
K. Wang
a
;
b
;
c
;
S. Li
b
;
P. Jö
;
nsson
d
;
N. Fu
a
;
W. Dang
a
;
X.L. Guo
e
;
C.Y. Chen
c
;
J. Yan
b
;
Z.B. Chen
f
;
chenzb008@qq.com
;
R. Si
c
;
rsi13@fudan.edu.cn
关键词:
Atomic data
;
N-like Kr
;
Multiconfiguration Dirac-Fock method
;
Many
-
body
perturbation
theory
刊名:Journal of Quantitative Spectroscopy and Radiative Transfer
出版年:2017
3.
molgw 1:
Many
-
body
perturbation
theory
software for atoms, molecules, and clusters
作者:
Fabien Bruneval
a
;
b
;
c
;
fabien.bruneval@cea.fr" class="auth_mail" title="E-mail the corresponding author
;
Tonatiuh Rangel
b
;
c
;
Samia M. Hamed
b
;
c
;
d
;
e
;
Meiyue Shao
f
;
Chao Yang
f
;
Jeffrey B. Neaton
b
;
c
;
e
关键词:
Electronic structure of molecules
;
Many
-
body
perturbation
theory
;
GWGW approximation
;
Bethe&ndash
;
Salpeter equation
刊名:Computer Physics Communications
出版年:2016
4.
Recent developments in the ABINIT software package
作者:
X. Gonze
a
;
b
;
F. Jollet
c
;
francois.jollet@cea.fr" class="auth_mail" title="E-mail the corresponding author
;
F. Abreu Araujo
a
;
1
;
D. Adams
c
;
2
;
B. Amadon
c
;
T. Applencourt
c
;
3
;
C. Audouze
c
;
4
;
J.-M. Beuken
a
;
b
;
J. Bieder
c
;
A. Bokhanchuk
k
;
l
;
E. Bousquet
e
;
F. Bruneval
f
;
D. Caliste
g
;
M. Cô
;
té
;
h
;
F. Dahm
c
;
F. Da Pieve
a
;
b
;
M. Delaveau
c
;
M. Di Gennaro
e
;
b
;
B. Dorado
c
;
C. Espejo
w
;
G. Geneste
c
;
L. Genovese
g
;
A. Gerossier
c
;
M. Giantomassi
a
;
b
;
Y. Gillet
a
;
b
;
D.R. Hamann
p
;
q
;
L. He
m
;
n
;
G. Jomard
r
;
J. Laflamme Janssen
a
;
b
;
S. Le Roux
a
;
b
;
A. Levitt
c
;
5
;
A. Lherbier
a
;
b
;
F. Liu
o
;
I. Lukačević
u
;
A. Martin
c
;
C. Martins
c
;
6
;
M.J.T. Oliveira
j
;
b
;
S. Poncé
;
a
;
b
;
7
;
Y. Pouillon
i
;
T. Rangel
c
;
8
;
G.-M. Rignanese
a
;
b
;
A.H. Romero
v
;
B. Rousseau
h
;
9
;
O. Rubel
t
;
A.A. Shukri
f
;
M. Stankovski
s
;
M. Torrent
c
;
M.J. Van Setten
a
;
b
;
B. Van Troeye
a
;
b
;
M.J. Verstraete
e
;
b
关键词:
First-principles calculation
;
Electronic structure
;
Density Functional
Theory
;
Many
-
Body
Perturbation
Theory
刊名:Computer Physics Communications
出版年:2016
5.
Hartree-Fock
many
-
body
perturbation
theory
for nuclear ground-states
作者:
Alexander Tichai
a
;
alexander.tichai@physik.tu-darmstadt.de" class="auth_mail" title="E-mail the corresponding author
;
Joachim Langhammer
a
;
Sven Binder
b
;
c
;
Robert Roth
a
;
robert.roth@physik.tu-darmstadt.de" class="auth_mail" title="E-mail the corresponding author
刊名:Physics Letters B
出版年:2016
6.
Anharmonic correlated Debye model high-order expanded interatomic effective potential and Debye-Waller factors of bcc crystals
作者:
Nguyen Van Hung
a
;
hungnv@vnu.edu.vn" class="auth_mail" title="E-mail the corresponding author
;
Trinh Thi Hue
a
;
Ha Dang Khoa
b
;
Dinh Quoc Vuong
c
关键词:
Debye-Waller factor
;
Effective potential
;
Correlated Debye model
;
Many
-
body
perturbation
approach
;
Bcc crystals
刊名:Physica B: Physics of Condensed Matter
出版年:2016
7.
Electronic polarons, cumulants and doubly dynamical mean field
theory
: Theoretical spectroscopy for correlated and less correlated materials
作者:
Silke Biermann
;
biermann@cpht.polytechnique.fr" class="auth_mail" title="E-mail the corresponding author
;
Ambroise van Roekeghem
关键词:
Electronic structure
;
Theoretical spectroscopy
;
Correlated electron materials
;
Dynamical screening
;
Dynamical mean field
theory
;
Satellites
刊名:Journal of Electron Spectroscopy and Related Phenomena
出版年:2016
8.
First-principles study of anharmonic phonon effects in tetrahedral semiconductors via an external electric field
作者:
Zohreh Dabiri
a
;
z.dabiri@stu.yazd.ac.ir" class="auth_mail" title="E-mail the corresponding author
;
Ali Kazempour
b
;
c
;
Mohammad Ali Sadeghzadeh
a
关键词:
Harmonic calculations
;
Quasi-harmonic calculations
;
Anharmonic phonon effects
;
Density functional
theory
;
Many
body
interacting systems
;
Tetrahedral semiconductors
刊名:Physica B: Physics of Condensed Matter
出版年:2016
9.
Structures and photoelectric properties of five benzotrithiophene isomers-based donor-acceptor copolymers
作者:
Na Cheng
;
Yuchen Ma
;
Yongjun Liu
;
yongjunliu_1@sdu.edu.cn" class="auth_mail" title="E-mail the corresponding author
;
Changqiao Zhang
;
zhangchqiao@sdu.edu.cn" class="auth_mail" title="E-mail the corresponding author
;
Chengbu Liu
关键词:
Benzotrithiophene
;
Conjugated copolymers
;
Many
-
body
perturbation
theory
;
Absorption spectra
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2016
10.
Substrate polarization effect on the band gaps of one-dimensional semiconducting atomic wires
作者:
Adam J. Simbeck
a
;
adamjsimbeck@gmail.com" class="auth_mail" title="E-mail the corresponding author
;
Nicholas A. Lanzillo
a
;
lanzin2@rpi.edu" class="auth_mail" title="E-mail the corresponding author
;
Neerav Kharche
a
;
b
;
c
;
nkharche@bnl.gov" class="auth_mail" title="E-mail the corresponding author
;
Saroj K. Nayak
a
;
d
;
nayaks@iitbbs.ac.in" class="auth_mail" title="E-mail the corresponding author
关键词:
Density functional
theory
;
Surface polarization
;
2D nanostructures
;
Perturbation
theory
刊名:Computational Materials Science
出版年:2016
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