Electronic structure calculations for solids based on many-electron wavefunctions have been hampered by the argument that for large electron numbers wavefunctions are not a legitimate scientific concept, because they face an exponential wall problem. We show that this problem can be avoided by using cumulant techniques in formulating wavefunctions. Therefore calculations for solids based on many-electron functions are possible and useful. This includes also systems with strongly correlated electrons.
Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: using density functional theory to accelerate wavefunction methods
扩展的拉格朗日Born-Oppenheimer分子动力学[Niklasson，Phys. Rev. Lett. 100 123004（2008）]已经被推广到电子波函数的传播。该技术允许高效的第一原理分子动力学模拟，使用平面波赝势电子结构方法是稳定的和能量守恒的不完全和近似自洽收敛下。在平面波基组的方法的实施，并证明了半导体和金属材料的准确性和效率。
Harmonic Hierarchy of Altermagnetic Spin Splitting from Symmetry-Adapted Wavefunctions
Hefei National Research Center for Physical Sciences at the Microscale and School of Emerging Technology, University of Science and Technology of China（中国科学技术大学微尺度物质科学国家研究中心和新兴技术学院）；State Key Laboratory of Precision and Intelligent Chemistry, School of Chemistry and Materials Science, and Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), University of Science and Technology of China（中国科学技术大学精密与智能化学国家重点实验室、化学与材料科学学院以及能源材料化学协同创新中心）；Hefei National Laboratory, University of Science and Technology of China（中国科学技术大学合肥国家实验室）
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap prediction
Electrostatic Screening Modulation of Graphene's Electronic Structure and the Helical Wavefunction Dominated Topological Properties
Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology (EBEAM) of Chongqing, College of Mechanical and Electrical Engineering, Yangtze Normal University（重庆极端键合工程与先进材料技术重点实验室，长江师范学院机电工程学院）
Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
Department of Computer Science and Engineering, Texas A&M University（计算机科学与工程系，德克萨斯大学阿马尔科分校）；Department of Materials Science and Engineering, Texas A&M University（材料科学与工程系，德克萨斯大学阿马尔科分校）；J. Mike Walker ’66 Department of Mechanical Engineering, Texas A&M University（J. Mike Walker ’66 机械工程系，德克萨斯大学阿马尔科分校）；Department of Electrical and Computer Engineering, Texas A&M University（电气与计算机工程系，德克萨斯大学阿马尔科分校）；Department of Physics and Astronomy, Texas A&M University（物理与天文学系，德克萨斯大学阿马尔科分校）
Reconstructing the wavefunction of magnetic topological insulators MnBi2Te4 and MnBi4Te7 using spin-resolved photoemission
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory（斯坦福材料能源科学研究所，SLAC国家加速器实验室）；Geballe Laboratory for Advanced Materials, Department of Physics and Applied Physics, Stanford University（斯坦福大学物理与应用物理系前沿材料盖博实验室）；Department of Condensed Matter Physics, Weizmann Institute of Science（魏茨曼科学研究所凝聚态物理系）；School of Physical Science and Technology, ShanghaiTech University（上海科技大学物质科学与技术学院）；ShanghaiTech Laboratory for Topological Physics（上海拓扑物理实验室）
Polarization-Modulated Angle-Resolved Photoemission Spectroscopy: Towards Circular Dichroism without Circular Photons and Bloch Wavefunction Reconstruction
The alloying of first-principles calculations with quasiparticle methodologies for the converged solution of the quantum many-electron states in the correlated compound Iron monoxide
