scholarly journals Fast transformations between configuration state function and Slater determinant bases for direct configuration interaction

2020 ◽  
Vol 152 (16) ◽  
pp. 164111 ◽  
Author(s):  
B. Scott Fales ◽  
Todd J. Martínez
Keyword(s):  
Configuration Interaction ◽  
Slater Determinant ◽  
State Function

scholarly journals MATRIX PRODUCT STATE REPRESENTATION FOR SLATER DETERMINANTS AND CONFIGURATION INTERACTION STATES

2012 ◽  
Vol 27 (01n03) ◽  
pp. 1345029 ◽  
Author(s):  
PIETRO SILVI ◽  
DAVIDE ROSSINI ◽  
ROSARIO FAZIO ◽  
GIUSEPPE E. SANTORO ◽  
VITTORIO GIOVANNETTI
Keyword(s):  
Configuration Interaction ◽  
A Priori ◽  
Slater Determinant ◽  
Matrix Product ◽  
Product State ◽  
Exact Representation ◽  
State Representation ◽  
Product Representation ◽  
Matrix Product State ◽  
Exact Matrix

Slater determinants are product states of filled quantum fermionic orbitals. When they are expressed in a configuration space basis chosen a priori, their entanglement is bound and controlled. This suggests that an exact representation of Slater determinants as finitely-correlated states is possible. In this paper we analyze this issue and provide an exact Matrix Product representation for Slater determinant states. We also argue possible meaningful extensions that embed more complex configuration interaction states into the description.

Configuration interaction in orbital theories

1955 ◽  
Vol 230 (1182) ◽  
pp. 312-321 ◽  
Keyword(s):  
Configuration Interaction ◽  
Slater Determinant ◽  
Field Method ◽  
Nuclear Wave Function ◽  
Hartree Fock ◽  
The Matrix ◽  
Self Consistent Field ◽  
The Many ◽  
Configuration Interaction Calculations ◽  
Low Symmetry

A systematic method is developed for estimating or calculating corrections for configuration interaction in atomic, molecular and nuclear wave-function calculations. Solutions of the Hartree-Fock equations for a single Slater determinant or approximate Hartree-Fock solutions obtained by Roothaan’s iterative procedure have special properties which are used to simplify the matrix of the many-particle Hamiltonian. A restricted self-consistent field method is proposed for treating states of low symmetry. This method avoids the off-diagonal Lagrange multipliers encountered in previous methods and is adapted to configuration interaction calculations.

OWNERSHIP IN THE REPUBLIC OF MACEDONIA AND THE STATE AS THE HOLDER OF THE PROPERTY RIGHT UNDER THE CONSTITUTION IN 1991

2018 ◽  
Vol 28 (6) ◽  
pp. 1993-2005
Author(s):  
Shemsije Demiri ◽  
Rudina Kaja
Keyword(s):  
Legal Aspect ◽  
State Ownership ◽  
The State ◽  
Point Of View ◽  
State Function ◽  
Dominant Form ◽  
Republic Of Macedonia ◽  
General Terms ◽  
Starting Point ◽  
The Republic

This paper deals with the right to property in general terms from its source in Roman law, which is the starting point for all subsequent legal systems. As a result of this, the acquisition of property rights is handled from the historical point of view, with the inclusion of various local and international literature and studies, as well as the legal aspect devoted to the respective civil codes of the states cited in the paper.Due to such socio-economic developments, state ownership and its ownership function have changed. The state function as owner of property also changed in Macedonia's property law.The new constitutional sequence of the Republic of Macedonia since 1991 became privately owned as a dominant form of ownership, however, state ownership also exists.This process of transforming social property into state or private (dissolves), in Macedonia starts from Yugoslavia through privatization, return and denationalization measures, on which basis laws on privatization have been adopted. Because of this, there will be particularly intensive negotiations regaring the remaining state assets.

MNDO CI study of the photoisomerization of pentadieniminium

1990 ◽  
Vol 55 (12) ◽  
pp. 2874-2879 ◽  
Author(s):  
Peter Ertl
Keyword(s):  
Schiff Base ◽  
Double Bond ◽  
Configuration Interaction ◽  
Mndo Method ◽  
Double Bonds

Photoisomerization mechanism in model retinal-like protonated Schiff base pentadieniminium was investigated by using MNDO method with configuration interaction. Isomerizations around various double bonds were studied and twisted biradical geometries in S0 and S1 states were optimized. Photoisomerization proceeds exclusively around the central double bond where the twisted S1 state is strongly stabilized and the S0-S1 gap is minimal.

The Importance of Photodissociative Trichloromethanol for Atmospheric Chemistry

2003 ◽  
Vol 68 (12) ◽  
pp. 2297-2308 ◽  
Author(s):  
Max Mühlhäuser ◽  
Melanie Schnell ◽  
Sigrid D. Peyerimhoff
Keyword(s):  
Energy Range ◽  
Excited States ◽  
Atmospheric Chemistry ◽  
Configuration Interaction ◽  
Configuration Interaction Calculations

Multireference configuration interaction calculations are carried out for ground and excited states of trichloromethanol to investigate two important photofragmentation processes relevant to atmospheric chemistry. For CCl3OH five low-lying excited states in the energy range between 6.1 and 7.1 eV are found to be highly repulsive for C-Cl elongation leading to Cl2COH (X2A') and Cl (X2P). Photodissociation along C-O cleavage resulting in Cl3C (X2A') and OH (X2Π) has to overcome a barrier of about 0.8 eV (13A'', 11A'') and 1.2 eV (13A') because the low-lying excited states 11A'', 13A' and 13A'' become repulsive only after elongating the C-O bond by about 0.3 Å.

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