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Wavefunction and energy of the 1s^2 2sns configuration in a beryllium atom 认领 引用 被引量：3
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作者 黄时中 马堃 +1 位作者 于加明 刘芬 《Chinese Physics B》 SCIE EI CAS 2008年第11期4175-4179,共5页
A new set of trial functions for 1s^22sns configurations in a beryllium atom is suggested. A Mathematica program based on the variational method is developed to calculate the wavefunctions and energies of 1s^22sns （n... A new set of trial functions for 1s^22sns configurations in a beryllium atom is suggested. A Mathematica program based on the variational method is developed to calculate the wavefunctions and energies of 1s^22sns （n = 3 - 6） configurations in a beryllium atom. Non-relativistic energy, polarization correction and relativistic correction which include mass correction, one- and two-body Darwin corrections, spin-spin contact interaction and orbit-orbit interaction, are calculated respectively. The results are in good agreement with experimental data. 展开更多
关键词 beryllium atom wavefunction energy
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WAVEFUNCTIONS OF L-S COUPLING FERMION SYSTEM(Ⅰ): SINGLE-l 认领 引用
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作者 羊亚平 《Acta Mathematica Scientia》 SCIE 1999年第1期1-6,共6页
In this paper. it is discussed how to constrnct wavefunctions of L-S couplingfermion system, which are classified by group chain A recurrent formula of fractional parentage coefficients with fixedseniority is also given.
关键词 Wavefunction group chain fractional parentage coefficient
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WAVEFUNCTIONS OF L-S COUPLING FERMION SYSTEM (Ⅱ):DOUBLE■-l 认领 引用
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作者 羊亚平 《Acta Mathematica Scientia》 SCIE 1999年第3期315-320,共6页
The wavefunctions of L-S coupling fermion system, which are classified by group chain U(4ι1 + 4ι2 + 4) Us(2)×(U L(2ι+ 2ι2 + 2) O(2ι1 + 2ι2 + 2) O(2ι+1) ×O(2ι2 + 1) O1 (3)×O2 (3) O(3)), are const... The wavefunctions of L-S coupling fermion system, which are classified by group chain U(4ι1 + 4ι2 + 4) Us(2)×(U L(2ι+ 2ι2 + 2) O(2ι1 + 2ι2 + 2) O(2ι+1) ×O(2ι2 + 1) O1 (3)×O2 (3) O(3)), are constructed through introducing generalized pairs coupled by fermions with different ι. With the help of the fractional parentage coefficients of single-ιfermion system, the author obtains the corresponding fractional parentage coefficients of double-ιfermion system. 展开更多
关键词 wavefunction group chain fractional parentage coefficient
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Wavefunctions for Particles with arbitrary Spin 认领 引用
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作者 HUANGShi－Zhong WUNing 《Communications in Theoretical Physics》 SCIE CAS 2002年第1期63-74,共12页
By solving rigorously the relativistic wave equations derived from Bargmann–Wigner equation for arbitrary spin, the relativistic wavefunctions in momentum representation for particles with arbitrary spin are deduced.
关键词 Bargmann-Wigner equation particles with arbitrary spin relativistic wavefunctions rigorous derivation
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Shannon Entropy as a Measurement of the Information in a Multiconfiguration Dirac-Fock Wavefunction 认领 引用
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作者 万建杰 《Chinese Physics Letters》 SCIE EI CAS CSCD 2015年第2期52-55,共4页
Discrete Shannon entropy is applied to describe the information in a multiconfiguration Dirac Fock wavefunction. The dependence of Shannon entropy is shown as enlarging the configuration space and it can reach saturat... Discrete Shannon entropy is applied to describe the information in a multiconfiguration Dirac Fock wavefunction. The dependence of Shannon entropy is shown as enlarging the configuration space and it can reach saturation when there are enough configuration state wavefunctions to obtain the convergent energy levels; that is, the calculation procedure in multiconfiguration Dirae Fock method is an entropy saturation process. At the same accuracy level, the basis sets for the smallest entropy are best able to describe the energy state. Additionally, a connection between the sudden change of Shannon information entropies and energy level crossings along with isoelectronic sequence can be set up, which is helpful to find the energy level crossings of interest in interpreting and foreseeing the inversion scheme of energy levels for an x-ray laser. 展开更多
关键词 Shannon Entropy as a Measurement of the Information in a Multiconfiguration Dirac-Fock Wavefunction
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One-Dimensional Scanning of Electronic Wavefunction in Carbon Nanotubes by Molecular Encapsulation 认领 引用
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作者 Gui Ye Jun Li +1 位作者 Ming-sen Deng Jun Jiang 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2015年第6期
关键词 Single-walled carbon nanotube Molecular container One-dimensional electron wavefunction distribution Density functional theory
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Digital holographic imaging via direct quantum wavefunction reconstruction 认领 引用
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作者 胡孟军 张永生 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第10期50-57,共8页
Wavefunction is a fundamental concept of quantum theory.Recent studies have shown surprisingly that wavefunction can be directly reconstructed via the measurement of weak value.The weak value based direct wavefunction... Wavefunction is a fundamental concept of quantum theory.Recent studies have shown surprisingly that wavefunction can be directly reconstructed via the measurement of weak value.The weak value based direct wavefunction reconstruction not only gives the operational meaning of wavefunction,but also provides the possibility of realizing holographic imaging with a totally new quantum approach.Here,we review the basic background knowledge of weak value based direct wavefunction reconstruction combined with recent experimental demonstrations.The main purpose of this work focuses on the idea of holographic imaging via direct wavefunction reconstruction.Since research on this topic is still in its early stage,we hope that this work can attract interest in the field of traditional holographic imaging.In addition,the wavefunction holographic imaging may find important applications in quantum information science. 展开更多
关键词 wavefunction reconstruction weak value hologram imaging
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Calculations of Glueball Wavefunction in Lattice QCD 认领 引用
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作者 Xiang-Qian Luo Dart-yin Soh Jun Liu 《中山大学研究生学刊（自然科学与医学版）》 2007年第1期69-76,共8页
We calculate the glueball 〈gg〉 wavefunction and mass in SU(3) Lattice gauge with improved gauge actions on the anisotropic lattice. All simulations are performed on the cluster of our lab. We have measured the scala... We calculate the glueball 〈gg〉 wavefunction and mass in SU(3) Lattice gauge with improved gauge actions on the anisotropic lattice. All simulations are performed on the cluster of our lab. We have measured the scalar and tensor glueball wavefunction. At the same time, we have briefly calculated the glueball mass as for a consistent check. 展开更多
关键词 晶格QCD 波函数 蒙特卡洛法 各向异性
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From Berry Curvature to Quantum Metric:a New Era of Quantum Geometry Metrology for Bloch Electrons in Solids 认领 引用
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作者 Bohm-Jung Yang 《Chinese Physics Letters》 SCIE EI CAS CSCD 2026年第2期228-231,共4页
The geometric structure of Bloch wavefunctions has emerged as a unifying principle in modern condensed matter physics.[1–5]Beyond energy dispersions,the internal geometry of electronic states in momentum space govern... The geometric structure of Bloch wavefunctions has emerged as a unifying principle in modern condensed matter physics.[1–5]Beyond energy dispersions,the internal geometry of electronic states in momentum space governs a growing class of physical phenomena,ranging from topological transport[6]to geometric superconductivity,[7–11]anomalous Landau levels,[12–15]and nonlinear responses.[16–19]This geometry is compactly encoded in the quantum geometric tensor(QGT),whose imaginary part gives the Berry curvature and whose real part defines the quantum metric,a measure of the distance between neighboring quantum states in momentum space.While Berry curvature has become experimentally tangible over the past decade,[20–23]the quantum metric has long remained elusive in real solids.Two recent breakthroughs[24,25]now decisively change this situation,demonstrating that quantum geometry can be directly measured in crystalline materials rather than inferred indirectly. 展开更多
关键词 geometric structure bloch wavefunctions energy dispersionsthe geometric superconductivity anomalous landau levels berry curvature condensed matter physics beyond topological transport physical phenomenaranging nonlinear responses
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量子蒙特卡罗方法计算金刚石与单晶硅中的单空位正电子湮没寿命 认领 引用
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作者 韩小溪 邓力 叶邦角 《计算物理》 CSCD 北大核心 2026年第3期378-383,共6页
采用量子蒙特卡罗方法计算金刚石与单晶硅单空位缺陷的正电子湮没寿命,突破传统二体密度泛函理论的经验近似局限。通过直接求解多体薛定谔方程并结合变分与扩散蒙特卡罗方法,构建Jastrow–Slater多体波函数优化体系,基于64–1原子超胞... 采用量子蒙特卡罗方法计算金刚石与单晶硅单空位缺陷的正电子湮没寿命,突破传统二体密度泛函理论的经验近似局限。通过直接求解多体薛定谔方程并结合变分与扩散蒙特卡罗方法,构建Jastrow–Slater多体波函数优化体系,基于64–1原子超胞模型实现精确计算。结果显示:金刚石单空位湮没寿命为149.4±3.9 ps,与实验值152 ps高度吻合;单晶硅计算结果287.4±3.6 ps,接近实验范围270 ps~282 ps,优于传统方法。电子–正电子密度分布揭示缺陷中心局域特性,验证多体量子效应描述能力。通过消除关联泛函近似误差,实现误差范围量化控制。研究证实量子蒙特卡罗在材料缺陷表征中的方法学突破,为复杂体系提供高精度计算框架。 展开更多
关键词 量子蒙特卡罗 正电子湮没寿命 单空位缺陷 多体波函数 局域态
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凝聚态多体电子结构的深度学习计算 认领 引用
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作者 王子晨 陈基 《物理》 CAS 北大核心 2026年第5期313-324,共12页
精确求解多体电子结构是理解与预测材料物理性质的关键科学挑战,而传统计算方法长期受限于精度与效率的矛盾。文章介绍了一种融合深度学习与量子蒙特卡罗的计算方法。该方法利用深度神经网络构建高表达能力、可系统性改进的多体波函数拟... 精确求解多体电子结构是理解与预测材料物理性质的关键科学挑战,而传统计算方法长期受限于精度与效率的矛盾。文章介绍了一种融合深度学习与量子蒙特卡罗的计算方法。该方法利用深度神经网络构建高表达能力、可系统性改进的多体波函数拟设,并结合变分蒙特卡罗方法进行优化,以逼近多电子薛定谔方程的精确解。研究结果表明,该方法不仅能够统一、高精度地处理分子和周期性固体中的各类物理情景,在处理强关联拓扑物态方面也展现出独特优势。深度学习量子蒙特卡罗方法为深入理解凝聚态现象、高精度预测材料性质,乃至发现新奇量子物态提供了一个强有力的手段,开辟了凝聚态物理研究的新方向。 展开更多
关键词 多体电子结构 量子蒙特卡罗 深度学习 第一性原理计算 神经网络波函数
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Singulonics:narwhal-shaped wavefunctions for sub-diffraction-limited nanophotonics and imaging 认领 引用 被引量：1
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作者 Wen-Zhi Mao Hong-Yi Luan Ren-Min Ma 《eLight》 SCIE EI 2025年第1期305-319,共15页
The diffraction limit,rooted in the wave nature of light and formalized by the Heisenberg uncertainty principle,imposes a fundamental constraint on optical resolution and device miniaturization.The recent discovery of... The diffraction limit,rooted in the wave nature of light and formalized by the Heisenberg uncertainty principle,imposes a fundamental constraint on optical resolution and device miniaturization.The recent discovery of the singular dispersion equation in dielectric media provides a rigorous,lossless framework for overcoming this barrier.Here,we demonstrate that achieving such confinement necessarily involves a new class of optical eigenmodes—narwhalshaped wavefunctions—which emerge from the singular dispersion equation and uniquely combine global Gaussian decay with local power-law enhancement.These wavefunctions enable full-space field localization beyond conventional limits.Guided by this principle,we design and experimentally realize a three-dimensional sub-diffraction-limited cavity that supports narwhal-shaped wavefunctions,achieving an ultrasmall mode volume of 5×10-7λ3.We term this class of systems singulonic,and define the emerging field of singulonics as a new nanophotonic paradigm—establishing a platform for confining and manipulating light at deep-subwavelength scales without dissipation,enabled by the singular dispersion equation.Building on this extreme confinement,we introduce singular field microscopy:a near-field imaging technique that employs singulonic eigenmodes as intrinsically localized,background-free light sources.This enables optical imaging at a spatial resolution ofλ/1000,making atomic-scale optical microscopy possible.Our findings open new frontiers for unprecedented control over light–matter interactions at the smallest possible scales. 展开更多
关键词 Singular dispersion equation Narwhal shaped wavefunction Singulonics Singulonic nanocavity Singularity Singular field microscopy Twisted lattice nanocavity Power law enhancement
Accurate and convergent energetics of color centers by wavefunction theory 认领 引用
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作者 Zsolt Benedek Ádám Ganyecz +2 位作者 Anton Pershin Viktor Ivády Gergely Barcza 《npj Computational Materials》 SCIE EI CSCD 2025年第1期3799-3812,共14页
The accurate description of in-gap states of point defects in semiconductors with significant multideterminant character presents a long-standing challenge for density functional theory(DFT)methods.In this study,we de... The accurate description of in-gap states of point defects in semiconductors with significant multideterminant character presents a long-standing challenge for density functional theory(DFT)methods.In this study,we devise an ab initio methodology based on wavefunction theory(WFT)as a competing alternative approach.Specifically,we apply perturbation theory(NEVPT2)on top of a defect-localized many-body wavefunction(CASSCF).This quantum chemistry methodology,exemplified for the NV−center in diamond,is not only used for the calculation of energies and properties,but also for state-specific geometry optimization.By relaxing cluster models of increasing size and investigating convergence behavior,we accurately computed(i)the energy levels of NV−electronic states involved in the polarization cycle,(ii)the effect of Jahn-Teller distortion onmeasurable properties,(iii)the fine structure of ground and excited states,and(iv)the pressure dependence of zero-phonon lines.In addition,we predict hitherto uncharacterized high-lying excited states. 展开更多
关键词 CASCI color centers quantum chemistry methodologyexemplified perturbation theory nevpt wavefunction theory wft wavefunction theory NEVPT ab initio methodology
Strength of Intramolecular Hydrogen Bonds 认领 引用 被引量：1
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作者 JIANG Xiaoyu WU Wei MO Yirong 《物理化学学报》 SCIE CAS CSCD 北大核心 2018年第3期278-285,共8页
The concept of resonance-assisted hydrogen bonds(RAHBs)highlights the synergistic interplay between theπ-resonance and hydrogen bonding interactions.This concept has been well-accepted in academia and is widely used ... The concept of resonance-assisted hydrogen bonds(RAHBs)highlights the synergistic interplay between theπ-resonance and hydrogen bonding interactions.This concept has been well-accepted in academia and is widely used in practice.However,it has been argued that the seemingly enhanced intramolecular hydrogen bonding(IMHB)in unsaturated compounds may simply be a result of the constraints imposed by theσ-skeleton framework.Thus,it is crucial to estimate the strength of IMHBs.In this work,we used two approaches to probe the resonance effect and estimate the strength of the IMHBs in the two exemplary cases of the enol forms of acetylacetone and o-hydroxyacetophenone.One approach is the block-localized wavefunction(BLW)method,which is a variant of the ab initio valence bond(VB)theory.Using this approach,it is possible to derive the geometries and energetics with resonance shut down.The other approach is Edmiston’s truncated localized molecular orbital(TLMO)technique,which monitors the energy changes by removing the delocalization tails from localized molecular orbitals.The integrated BLW and TLMO studies confirmed that the hydrogen bonding in these two molecules is indeed enhanced byπ-resonance,and that this enhancement is not a result ofσconstraints. 展开更多
关键词 Resonance-assisted hydrogen bond Bond strength Valence bond Block-localized wavefunction Truncated localized molecular orbital
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含峭壁V形峡谷对地震SH波散射的解析解 认领 引用 被引量：9
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作者 张宁 潘家琐 +1 位作者 代登辉 高玉峰 《地球物理学报》 SCIE EI CAS CSCD 北大核心 2021年第3期896-906,共11页
地表地形常引起地震动的局部放大,这是由于地震波传播至局部地形时产生了散射现象.本文利用波函数展开方法和区域匹配技术,提出了含峭壁V形峡谷对平面SH波散射问题的解析解,并进行了退化验证.通过频域内的参数分析,揭示了峭壁深度、入... 地表地形常引起地震动的局部放大,这是由于地震波传播至局部地形时产生了散射现象.本文利用波函数展开方法和区域匹配技术,提出了含峭壁V形峡谷对平面SH波散射问题的解析解,并进行了退化验证.通过频域内的参数分析,揭示了峭壁深度、入射波频率和角度等因素对峡谷场地地面运动的影响规律,发现上部峭壁会增强峡谷对地震动的地形放大效应.研究结果不仅为数值方法提供了验证基准,还可为含峭壁峡谷周边建筑物的抗震设计提供顺河向地震动输入. 展开更多
关键词 地形效应 平面SH波 散射 波函数展开 解析解
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平面SH波作用下部分充填圆弧形沉积谷的二维土层和地形放大效应 认领 引用 被引量：10
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作者 张宁 高玉峰 +3 位作者 何稼 徐婕 陈欣 代登辉 《地震学报》 CSCD 北大核心 2017年第5期778-797,共20页
场地效应通常包含土层放大效应和地形放大效应,为了揭示二者的相对贡献,本文构造了平面SH波作用下部分充填沉积谷的解析模型,借助于区域分解策略,在波函数展开法的框架下,提出了超定方程组解法,得到了部分充填圆弧形沉积谷对平面SH波散... 场地效应通常包含土层放大效应和地形放大效应,为了揭示二者的相对贡献,本文构造了平面SH波作用下部分充填沉积谷的解析模型,借助于区域分解策略,在波函数展开法的框架下,提出了超定方程组解法,得到了部分充填圆弧形沉积谷对平面SH波散射的波函数级数解,而且级数解的收敛测试表明了超定方程组解法的必要性.通过与文献结果进行对比,验证了本文方法的正确性.通过调整解析模型中两个子区域内的材料参数,计算了沉积谷引起的场地放大效应和相应的空河谷引起的地形放大效应.对二维土层与地形效应进行对比分析,结果显示,在沉积谷内二维土层放大效应通常强于地形放大效应,而地形放大效应决定了沉积谷外的地面运动放大形态.针对最大地面运动,进行了沉积谷和相应空河谷的参数分析,进一步描述了二维土层放大效应,研究结果表明二维土层放大效应引起的最大地面运动通常远远大于地形放大效应引起的最大地面运动,并且二维土层效应通常随着土层与基岩的阻抗比的增大而增大,但不是一维土层放大效应与二维地形放大效应的简单线性叠加. 展开更多
关键词 二维土层效应 地形效应 平面SH波 散射 沉积谷地 波函数展开
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电子在掺杂GaAs/GaAlAs斐波那契量子阱中波函数和能量性质 认领 引用 被引量：2
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作者 骆敏 程子恒 +1 位作者 包建阳 朱克杰 《四川大学学报（自然科学版）》 CAS CSCD 北大核心 2017年第3期557-560,共4页
本文利用转移矩阵和边界条件精确计算一维定态薛定谔方程,推导出一维斐波那契量子阱结构中电子波函数的计算条件.考虑了在势阱中掺杂的情况,并且认为势阱中掺杂仅仅只是改变势阱的宽度.在半导体材料的参数范围内,进一步研究了势阱宽度... 本文利用转移矩阵和边界条件精确计算一维定态薛定谔方程,推导出一维斐波那契量子阱结构中电子波函数的计算条件.考虑了在势阱中掺杂的情况,并且认为势阱中掺杂仅仅只是改变势阱的宽度.在半导体材料的参数范围内,进一步研究了势阱宽度对一维掺杂斐波那契量子阱结构的电子能量本征值的影响. 展开更多
关键词 斐波那契量子阱结构 本征波函数 本征能量
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Energy levels and states of parabolic cylindrical lens shaped quantum dots 认领 引用 被引量：1
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作者 侯春风) 姜永远 阿不都热苏力 《Chinese Physics B》 CAS 2005年第10期1932-1935,共4页
The parabolic cylindrical lens shaped quantum dot is investigated theoretically. The Schrǒdinger equation for an electron confined in this structure is solved in the parabolic cylindrical coordinate system. The wavef... The parabolic cylindrical lens shaped quantum dot is investigated theoretically. The Schrǒdinger equation for an electron confined in this structure is solved in the parabolic cylindrical coordinate system. The wavefunctions for the electron are presented in terms of confluent hypergeometric functions, and the electron energy spectra are also obtained. 展开更多
关键词 quantum dot artificial atom energy level wavefunction
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基于波叠加近场声全息射线波函数的信息补偿 认领 引用 被引量：4
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作者 陈岩豪 向宇 石梓玉 《广西科技大学学报》 CAS 2021年第3期6-12,共7页
基于波叠加法的近场声全息技术因其在适应性和数值计算上的优势,近年来已经被广泛应用于声源识别、定位和声场分析.在基于波叠加法的近场声全息技术中,以射线波函数为波叠加法的积分核函数可有效改善系统矩阵的病态性,提高声场计算的数... 基于波叠加法的近场声全息技术因其在适应性和数值计算上的优势,近年来已经被广泛应用于声源识别、定位和声场分析.在基于波叠加法的近场声全息技术中,以射线波函数为波叠加法的积分核函数可有效改善系统矩阵的病态性,提高声场计算的数值稳定性.但由于射线波函数在低波数处的指向性过强,声场信息主要集中在射线波函数的主指向处,导致了其他方位的声场信息缺失.针对以上问题,提出了一种射线波函数信息的补偿方法,即在射线波函数中加入一定比例的单极子球波函数对重建声场进行信息补偿.数值算例结果表明:补偿信息后的射线波函数不仅保证了声场重建过程中数值计算的稳定性,而且弥补了单一射线波函数在低波数处的缺陷,进一步提高了声场的重建精度. 展开更多
关键词 近场声全息 波叠加法 射线波函数 信息补偿 声场重建
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风化半圆形河谷对柱面SH波的散射解析解 认领 引用 被引量：2
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作者 张宁 高玉峰 +1 位作者 陈欣 代登辉 《地震工程学报》 CSCD 北大核心 2017年第2期348-355,共8页
风化河谷地震效应对建在此类场地上工程结构(如大坝、桥梁)的动力稳定性具有潜在的威胁,为揭示河谷风化层对地面运动的影响,利用波函数展开法推导风化半圆形河谷对线源柱面SH波散射问题的解析解。计算不同震源位置条件下风化半圆形河谷... 风化河谷地震效应对建在此类场地上工程结构(如大坝、桥梁)的动力稳定性具有潜在的威胁,为揭示河谷风化层对地面运动的影响,利用波函数展开法推导风化半圆形河谷对线源柱面SH波散射问题的解析解。计算不同震源位置条件下风化半圆形河谷的地表位移反应和地面运动放大因子,分析地面运动的幅值和形态,发现随着震源距离的增大,在河谷附近地震动的放大和衰减的交替更频繁。 展开更多
关键词 风化河谷 场地效应 波传播与散射 波函数展开
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