Correlation Energy Calculation for the 1Σg+ Ground State of the Nitrogen Molecule

1965 ◽  
Vol 43 (10) ◽  
pp. S59-S68 ◽  
Author(s):  
François Grimaldi
Keyword(s):  
Ground State ◽  
Correlation Energy ◽  
Nitrogen Molecule ◽  
Energy Calculation

scholarly journals THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS

2007 ◽  
Vol 21 (13n14) ◽  
pp. 2204-2214 ◽  
Author(s):  
BEATE PAULUS
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Ground State ◽  
Infinite System ◽  
Correlation Energy ◽  
Correlation Method ◽  
Many Body ◽  
Hartree Fock ◽  
The Many ◽  
Good Agreement

The method of increments is a wavefunction-based ab initio correlation method for solids, which explicitly calculates the many-body wavefunction of the system. After a Hartree-Fock treatment of the infinite system the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments has been applied to a great variety of materials with a band gap, but in this paper the extension to metals is described. The application to solid mercury is presented, where we achieve very good agreement of the calculated ground-state properties with the experimental data.

scholarly journals Accurate global potential energy surface for the ground state of CH2+ by extrapolation to the complete basis set limit

RSC Advances ◽  
2018 ◽  
Vol 8 (25) ◽  
pp. 13635-13642 ◽  
Author(s):  
Lu Guo ◽  
Hongyu Ma ◽  
Lulu Zhang ◽  
Yuzhi Song ◽  
Yongqing Li
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Correlation Energy ◽  
Basis Set ◽  
Basis Sets ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

A full three-dimensional global potential energy surface is reported for the ground state of CH2+ by fitting accurate multireference configuration interaction energies calculated using aug-cc-pVQZ and aug-cc-pV5Z basis sets with extrapolation of the electron correlation energy to the complete basis set limit.

Ground State Properties And Magnetism In Substitutionally Disordered Fe1-xCrx Alloys

1990 ◽  
Vol 186 ◽  
Author(s):  
W. A. Shelton ◽  
F. J. Pinski ◽  
D. D. Johnson ◽  
D. M. Nicholson ◽  
G. M. Stocks
Keyword(s):  
Ground State ◽  
First Principles ◽  
Correlation Energy ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Potential Approximation ◽  
Spin Polarized ◽  
Self Consistent ◽  
Cr Concentration ◽  
The Individual

AbstractWe have performed calculations of the electronic structure of the random substitutional bcc Fe1-xCrx alloys, using the spin-polarized, self-consistent Korringa, Kohn and Rostoker coherent potential approximation (KKR-CPA) method. This is a first principles method based on a local spin density approximation for electron exchange and correlation energy. For the iron-rich alloys, we find that the average moment decreases linearly with Cr concentration, although the individual moments show a different concentration dependence and the Cr moment is anti-parallel to the Fe moment. This system is similar to Fe1-xVx system, although some details are different.

Correlation Energy of the Ground State of C

1970 ◽  
Vol 1 (6) ◽  
pp. 1599-1603 ◽  
Author(s):  
Annik Bunge ◽  
Carlos F. Bunge
Keyword(s):  
Ground State ◽  
Correlation Energy

THERMAL PROPERTIES AND GROUND STATE ENERGY SHIFT OF CHARGED ANYONS

1994 ◽  
Vol 09 (20) ◽  
pp. 3683-3705
Author(s):  
J.Y. KIM ◽  
Y.S. MYUNG ◽  
S.H. YI
Keyword(s):  
Coulomb Interaction ◽  
Ground State Energy ◽  
Ground State ◽  
State Energy ◽  
Correlation Energy ◽  
Virial Coefficients ◽  
Energy Shift ◽  
Second Order ◽  
Quantization Scheme ◽  
Coulomb Interactions

We derive the second and third virial coefficients and the ground state energy shift for charged anyons within the Hartree-Fock approximation. A second quantization scheme at finite temperature is introduced for this calculation up to the second order and the vertex is composed of anyonic, point, constant as well as Coulomb interactions. The thermodynamic potential for the second order correlation diagram of Coulomb interaction leads to the logarithmic divergence (V ln V). Hence, we find the heat capacity and the correlation energy of anyons without Coulomb-Coulomb interaction. Finally, we discuss the magnetic-field-induced localization at low filling ν, including the Wigner crystal phase.

SCF wavefunction for the ground state of CN− and the change of the correlation energy in some simple protonation processes

1969 ◽  
Vol 3 (7) ◽  
pp. 473-475 ◽  
Author(s):  
Rosanna Bonaccorsi ◽  
Carlo Petrongolo ◽  
Eolo Scrocco ◽  
Jacopo Tomasi
Keyword(s):  
Ground State ◽  
Correlation Energy

Improved estimates of the total correlation energy in the ground state of the water molecule

1997 ◽  
Vol 106 (18) ◽  
pp. 7706-7708 ◽  
Author(s):  
Arne Lüchow ◽  
James B. Anderson ◽  
David Feller
Keyword(s):  
Water Molecule ◽  
Ground State ◽  
Correlation Energy ◽  
Total Correlation

scholarly journals CORRELATION ENERGY AND ENTANGLEMENT GAP IN CONTINUOUS MODELS

2011 ◽  
Vol 09 (03) ◽  
pp. 843-862 ◽  
Author(s):  
LUIGI MARTINA ◽  
GIOVANNA RUGGERI ◽  
GIULIO SOLIANI
Keyword(s):  
Ground State ◽  
Correlation Energy ◽  
Energy Scale ◽  
Harmonic Oscillators ◽  
Infinite Dimensional ◽  
Hartree Fock ◽  
Exact Ground State ◽  
Continuous Models ◽  
Fock State ◽  
Energy Expectation

Our goal is to clarify the relation between entanglement and correlation energy in a bipartite system with infinite dimensional Hilbert space. To this aim, we consider the completely solvable Moshinsky's model of two linearly coupled harmonic oscillators. Also, for small values of the couplings, the entanglement of the ground state is nonlinearly related to the correlation energy, involving logarithmic or algebraic corrections. Then, looking for witness observables of the entanglement, we show how to give a physical interpretation of the correlation energy. In particular, we have proven that there exists a set of separable states, continuously connected with the Hartree–Fock state, which may have a larger overlap with the exact ground state, but also a larger energy expectation value. In this sense, the correlation energy provides an entanglement gap, i.e. an energy scale, under which measurements performed on the 1-particle harmonic sub-system can discriminate the ground state from any other separated state of the system. However, in order to verify the generality of the procedure, we have compared the energy distribution cumulants for the 1-particle harmonic sub-system of the Moshinsky's model with the case of a coupling with a damping Ohmic bath at 0 temperature.

Second Virial Coefficients of Ground State Nitrogen Atoms

1976 ◽  
Vol 31 (12) ◽  
pp. 1722-1724 ◽  
Author(s):  
C. Guidotti ◽  
G. P. Arrighini ◽  
M. Capitelli ◽  
U. T. Lamanna
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Virial Coefficients ◽  
Nitrogen Molecule ◽  
Repulsive Potential ◽  
Second Virial Coefficients ◽  
Temperature Range

Abstract Second virial coefficients of ground state nitrogen atoms have been calculated in the temperature range 6000 - 20000 K. The results have been obtained using experimental potentials for the states 1∑g+, 3∑u+5∑g+ and of the nitrogen molecule and an ab initio Heitler-London potential for the 2∑u+ repulsive potential. Differences up to a factor of 5 are found between the present second virial coefficients and the corresponding values of Kessel'man et al.

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