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Pseudopotential
Known as:
Fermi pseudopotential
, ECP
, Effective Core Potential
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In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems. Applications…
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Related topics
Related topics
20 relations
ABINIT
Basis set (chemistry)
BigDFT
Car–Parrinello molecular dynamics
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Broader (1)
Computational physics
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2013
2013
Polarized micro‐Raman spectroscopy and ab initio phonon modes calculations of LuPO4
A. Sanson
,
M. Giarola
,
Marco Bettinelli
,
A. Speghini
,
G. Mariotto
2013
Corpus ID: 55401791
The vibrational dynamics of lutetium orthophosphate (LuPO4) single crystals was carefully investigated by means of polarized…
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2012
2012
Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC †
Y. C. Park
,
Ivan S. Lim
,
Yoon Sup Lee
2012
Corpus ID: 42162933
E-mail: yslee@kaist.eduReceived November 15, 2011, Accepted December 13, 2011We have implemented two-component spin-orbit…
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2009
2009
Potential energy surface of the 2A' Li2+Li doublet ground state
J. Byrd
,
J. Montgomery
,
H. Michels
,
R. Cot'e
2009
Corpus ID: 17155931
The lowest doublet electronic state for the lithium trimer (2A') is calculated for use in three-body scattering calculations…
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2003
2003
Quantum Monte Carlo study of singlet–triplet transition in ethylene
O. Akramine
,
A. Kollias
,
W. Lester
2003
Corpus ID: 94195522
A theoretical study is reported of the transition between the ground state ({sup 1}A{sub g}) and the lowest triplet state (1{sup…
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2001
2001
Four-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the IBr Molecule
J. Pittner
,
Ondřej Demel
,
P. Čársky
,
I. Hubač
2001
Corpus ID: 11955448
We implemented the state-specific Brillouin–Wigner coupled-cluster method for the complete model space spanned by four reference…
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2001
2001
Examination of amino acid indexes within the Resonant Recognition Model
E. Pirogova
,
I. Cosic
2001
Corpus ID: 1009643
The Resonant Recognition Model (RRM) is a physicomathematical model developed for structure/function analysis of protein and DNA…
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Highly Cited
2000
Highly Cited
2000
Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: ab initio and SIBFA molecular mechanics calculations
Françoise Gilard
,
G. Ohanessian
,
N. Gresh
Journal of Computational Chemistry
2000
Corpus ID: 32745747
The interaction of Zn2+ with glycine (Gly) in the gas phase is studied by a combination of ab initio and molecular mechanics…
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1997
1997
Synthesis, Structure and Bonding of SrCa2In2Ge: A New Zintl Phase with an Unusual Inorganic π-System
Zhihong Xu
,
A. Guloy
1997
Corpus ID: 41484499
The Zintl concept provides an effective and useful way to describe the chemical bonding in a wide variety of main group…
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1996
1996
Analytical Second Derivatives for Effective Core Potential. Application to Transition Structures of Cp2Ru2(μ-H)4 and to the Mechanism of Reaction Cu + CH2N2
Q. Cui
,
D. Musaev
,
A. Svensson
,
K. Morokuma
1996
Corpus ID: 15640716
Routines for calculation of analytical second derivatives for the effective core potential have been developed. The present…
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1996
1996
Adatoms and vacancies on the diamond(111) surface
F. Bechstedt
,
W. Schmidt
,
A. Scholze
1996
Corpus ID: 55147056
First-principles total-energy and band-structure calculations are performed for a series of 2 × 2 adatom structures and vacancies…
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