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Evolution of Bond-Order-Wave Phase in One-Dimensional Mott Insulators 被引量:3
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作者 HUANG Xiao-Xuan PAN Zheng-Quan +2 位作者 XU Zhao-Xin DAI Jian-Hui YING He-Ping 《Communications in Theoretical Physics》 SCIE CAS CSCD 2006年第5X期923-928,共6页
In this paper, by using the level spectroscopy method and bosonization theory, we discuss the evolution of the bond-order-wave (BOW) phase in a one-dimensional half-filled extended Hubbard model wlth the on-site Cou... In this paper, by using the level spectroscopy method and bosonization theory, we discuss the evolution of the bond-order-wave (BOW) phase in a one-dimensional half-filled extended Hubbard model wlth the on-site Coulomb repulsion U as well as the inter-site Coulomb repulsion V and antiferromagnetic exchange J. After clarifying the generic phase diagrams in three limiting cases with one of the parameters being fixed at zero individually, we find that the BOW phase in the U-V phase diagram is initially enlarged as J increases from zero but is eventually suppressed as J increases further in the strong-coupling regime. A three-dimensional phase diagram is suggested where the BOW phase exists in an extended region separated from the spin-density-wave and charge-density-wave phases. 展开更多
关键词 bond-order-wave phase Mott insulators one-dimensional extended Hubbard model
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Existence of Bond-Order-Wave Phase in One-Dimensional Extended Hubbard Model
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作者 刘光华 王春海 《Communications in Theoretical Physics》 SCIE CAS CSCD 2011年第4期702-708,共7页
By using the density matrix renormalization group technique, the phase diagram of the half-tilting extended Hubbard model is investigated. The conventional order parameter, the two-site entanglement entropy, and the b... By using the density matrix renormalization group technique, the phase diagram of the half-tilting extended Hubbard model is investigated. The conventional order parameter, the two-site entanglement entropy, and the block- block entanglement entropy are analyzed in detail. According to the numerical results, in the weak coupling region, an intermediate bond-order-wave (BOW) phase is shown to exist indeed between the charge-density-wave (CDW) and the spin-density-wave (SDW) phases. The critical phase transition points are determined by the singularity of the first order derivative of two-site entanglement entropy. In strong coupling region, a direct phase transition occurs from SDW phase to CDW phase, and shows discontinuous (first order) character accompanied with energy level crossing. The numerical results support the phase diagram proposed previously by some authors Sengupta et al., (2002); Sandvik et al., (2004); Zhang, (2004). Therefore, the quantum entanglement is a sensitive tool to describe quantum phase transitions in strongly correlated electron systems. 展开更多
关键词 quantum entanglement 75.40.Cx quantum phase transitions bond-order-wave
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多参考态从头算方法在结构化学教学中的应用探索:以第二周期同核双原子分子为例 被引量:2
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作者 刘峰毅 钟怡 +1 位作者 王渭娜 王文亮 《大学化学》 CAS 2023年第9期308-312,共5页
采用多参考态波函数方法CASPT2计算了第二周期同核双原子分子的基态平衡核间距和波函数,分析了其波函数中的电子组态贡献。通过在键级计算中引入次要组态的贡献,或采用自然轨道的分数电子占据数,我们合理解释了Be_(2)分子的存在和Be―B... 采用多参考态波函数方法CASPT2计算了第二周期同核双原子分子的基态平衡核间距和波函数,分析了其波函数中的电子组态贡献。通过在键级计算中引入次要组态的贡献,或采用自然轨道的分数电子占据数,我们合理解释了Be_(2)分子的存在和Be―Be间的非零键级,以及B_(2)和C_(2)中化学键键级分别为1–2和2–3的事实。上述结果可作为简单分子轨道理论的补充,共同帮助学生理解双原子分子的结构和成键本质。强调了波函数多组态特征在理解分子结构中的必要性,而且也验证了通过相对简单、高效的多参考态计算实验来辅助教学的可行性。 展开更多
关键词 同核双原子分子 分子轨道理论 多参考态计算 多组态波函数 键级
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