2 resultados para ground-state spin and parity

em Duke University


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\abstract

This dissertation seeks to explain the role of governmental and non-governmental actors in increasing/reducing the emergence of intergroup conflict after war, when group differences have been a salient aspect of group mobilization. This question emerges from several interrelated branches of scholarship on self-enforcing institutions and power-sharing arrangements, group fragmentation and demographic change, collective mobilization for collectively-targeted violence, and conflict termination and the post-conflict quality of peace. This question is investigated through quantitative analyses performed at the sub-national, national, and cross-national level on the effect of elite competition on the likelihood of violence committed on the basis of group difference after war. These quantitative analyses are each accompanied by qualitative, case study analyses drawn from the American Reconstruction South, Iraq, and Cote d'Ivoire that illustrate and clarify the mechanisms evaluated through quantitative analysis.

Shared findings suggest the correlation of reduced political competition with the increased likelihood of violence committed on the basis of group difference. Separate findings shed light on how covariates related to control over rent extraction and armed forces, decentralization, and citizenship can lead to a reduction in violence. However, these same quantitative analyses and case study analysis suggest that the control of the state can be perceived as a threat after the end of conflict. Further, together these findings suggest the political nature of violence committed on the basis of group difference as opposed to ethnic identity or resource scarcity alone.

Together, these combined analyses shed light on how and why political identities are formed and mobilized for the purpose of committing political violence after war. In this sense, they shed light on the factors that constrain post-conflict violence in deeply divided societies, and contribute to relevant academic, policy, and normative questions.

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The accurate description of ground and electronic excited states is an important and challenging topic in quantum chemistry. The pairing matrix fluctuation, as a counterpart of the density fluctuation, is applied to this topic. From the pairing matrix fluctuation, the exact electron correlation energy as well as two electron addition/removal energies can be extracted. Therefore, both ground state and excited states energies can be obtained and they are in principle exact with a complete knowledge of the pairing matrix fluctuation. In practice, considering the exact pairing matrix fluctuation is unknown, we adopt its simple approximation --- the particle-particle random phase approximation (pp-RPA) --- for ground and excited states calculations. The algorithms for accelerating the pp-RPA calculation, including spin separation, spin adaptation, as well as an iterative Davidson method, are developed. For ground states correlation descriptions, the results obtained from pp-RPA are usually comparable to and can be more accurate than those from traditional particle-hole random phase approximation (ph-RPA). For excited states, the pp-RPA is able to describe double, Rydberg, and charge transfer excitations, which are challenging for conventional time-dependent density functional theory (TDDFT). Although the pp-RPA intrinsically cannot describe those excitations excited from the orbitals below the highest occupied molecular orbital (HOMO), its performances on those single excitations that can be captured are comparable to TDDFT. The pp-RPA for excitation calculation is further applied to challenging diradical problems and is used to unveil the nature of the ground and electronic excited states of higher acenes. The pp-RPA and the corresponding Tamm-Dancoff approximation (pp-TDA) are also applied to conical intersections, an important concept in nonadiabatic dynamics. Their good description of the double-cone feature of conical intersections is in sharp contrast to the failure of TDDFT. All in all, the pairing matrix fluctuation opens up new channel of thinking for quantum chemistry, and the pp-RPA is a promising method in describing ground and electronic excited states.