Ab initio evaluation of the Born correction, Born couplings, and higher derivative matrix elements with Gaussian‐lobe orbitals

1988 ◽  
Vol 88 (12) ◽  
pp. 7662-7670 ◽  
Author(s):  
Yongfeng Zhang ◽  
Nagamani Sukumar ◽  
Jerry L. Whitten ◽  
Richard N. Porter
Keyword(s):  
Ab Initio ◽  
Matrix Elements ◽  
Higher Derivative ◽  
Derivative Matrix

Ab initio study of nonadiabatic coupling matrix elements between excited 22A′ and 32A′ electronic states of C2H

2001 ◽  
Vol 336 (1-2) ◽  
pp. 135-142 ◽  
Author(s):  
Alexander M. Mebel ◽  
Michael Baer ◽  
Victor M. Rozenbaum ◽  
Sheng H. Lin
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Matrix Elements ◽  
Ab Initio Study ◽  
Coupling Matrix ◽  
Nonadiabatic Coupling

ELECTRONIC DELOCALIZATION: A QUANTITATIVE STUDY FROM MODERN AB INITIO VALENCE BOND THEORY

2002 ◽  
Vol 01 (01) ◽  
pp. 137-151 ◽  
Author(s):  
YIRONG MO ◽  
LINGCHUN SONG ◽  
WEI WU ◽  
ZEXING CAO ◽  
QIANER ZHANG
Keyword(s):  
Ab Initio ◽  
Valence Bond ◽  
Free Valence ◽  
Matrix Elements ◽  
Resonance Theory ◽  
Valence Bond Theory ◽  
Quantitative Level ◽  
Electronic Delocalization ◽  
Bond Theory ◽  
Overlap Matrix

An ab initio spin-free valence bond code called Xiamen-99 has been developed based on an efficient algorithm called paired-permanent-determinant approach, where Hamiltonian and overlap matrix elements are expressed in terms of paired-permanent-determinants. With this tool, we probed the electronic delocalization phenomenon in a few typical examples including benzene, formamide and ethane. Our computations revealed that ab initio valence bond methods are able to estimate the energetic contribution from the delocalization effect to the stabilization of molecules, thus pave the way to illuminate the resonance theory at the quantitative level. In particular, we analyzed the cyclic electronic delocalization in benzene and showed that different understandings on the resonance may originate from the different usage of one-electron orbitals in the valence bond theory. Our investigation into the hyperconjugative interaction in ethane demonstrated that the hyperconjugation effect is not the dominating factor in the preference of the staggered conformer of ethane.

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

2015 ◽  
Vol 17 (22) ◽  
pp. 14342-14354 ◽  
Author(s):  
Adam Kubas ◽  
Fruzsina Gajdos ◽  
Alexander Heck ◽  
Harald Oberhofer ◽  
Marcus Elstner ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Organic Molecules ◽  
Electronic Coupling ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Conjugated Organic Molecules ◽  
Molecular Electron ◽  
Molecular Charge ◽  
High Level

The accuracy of DFT-based approaches is assessed for calculation of electronic coupling matrix elements for molecular electron transfer. Benchmark ab initio calculations show that they give reliable results for a series of π-conjugated organic molecules, relevant to semiconducting organic materials.

scholarly journals On BPS World Volume, RR Couplings, and Their α′ Corrections in Type IIB

2020 ◽  
Vol 2020 ◽  
pp. 1-11
Author(s):  
Ehsan Hatefi
Keyword(s):  
Gauge Field ◽  
Correlation Functions ◽  
Closed String ◽  
Effective Field ◽  
Matrix Elements ◽  
Higher Derivative ◽  
World Volume ◽  
S Matrix ◽  
Upper Half Plane ◽  
Algebraic Forms

We compute the asymmetric and symmetric correlation functions of a four-point amplitude of a gauge field, a scalar field, and a closed string Ramond-Ramond (RR) for different nonvanishing BPS branes. All world volume, the Taylor and pull-back couplings, and their all-order α′ corrections have also been explored. Due to various symmetry structures, different restricted BPS Bianchi identities have also been constructed. The prescription of exploring all the corrections of two closed string RR couplings in type IIB is given. We obtain the closed form of the entire S-matrix elements of two closed string RRs and a gauge field on the world volume of BPS branes in type IIB. All the correlation functions of VA0x1VC−1z1,z¯1VC−1z2,z¯2 are also revealed accordingly. The algebraic forms for the most general case of the integrations ∫d2zz−iaz+ibz−z¯cz+z¯d on the upper half plane are derived in terms of Pochhammer and some analytic functions. Lastly, we generate various singularity structures in both effective field theory and IIB string theory, producing different contact interactions as well as their α′ higher derivative corrections.

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