應材料與化學學院夏帆教授的邀請，武漢大學物理科學與技術學院袁聲軍教授到我院做學術報告。
報告題目：Large-Scale Modeling of Complex Quantum Systems（復雜量子系統(tǒng)的大尺度模擬）
報告時間：7月16日（周五）
報告地點：未來城材料樓110會議室
專家簡介：
袁聲軍，武漢大學物理科學與技術學院教授，荷蘭奈梅亨大學和北京計算科學中心客座教授。主要的研究領域為計算物理學、凝聚態(tài)理論和高性能科學計算，包括發(fā)展針對復雜量子體系的多尺度模擬方法，發(fā)展針對量子多體問題的計算方法，低維量子體系的電學、光學、輸運和等離基元性質，通用量子計算機模擬，強關聯(lián)自旋系統(tǒng)的弛豫和退相干等等。
報告摘要：
A common approach to solve a problem in quantum mechanics usually starts by looking for solutions to the time-independent Schr?dinger equation. Observable quantities or physical properties can be derived directly using eigenfunctions obtained from the diagonalization of the Hamiltonian matrix. However, as the costs of memory and CPU time in diagonalization processes are not linearly dependent on the dimension of the Hamiltonian matrix, this approach is unfavorable or even inapplicable for complex quantum systems. In this talk, I will show a new approach for modeling of complex quantum systems without any diagonalization. As an example, I will focus on problems in condensed matter physics and introduce the so-called tight-binding propagation method (TBPM). TBPM is based on the numerical solution of the time-dependent Schr?dinger equation, with linearly scaling of the computational cost on system size. It has significant advantages in the modeling of large and complex quantum structures, ranging from mesoscopic to macroscopic level, without the requirement of any symmetry. I will give a general introduction of the method and show its applications in studying of two-dimensional materials, heterostructures, fractals, quasicrystals, and superstructures. I will also show how to combine TBPM with other well-known numerical methods such as density functional theory and molecular dynamics. At last, I will give a brief introduction of our large-scale simulation package, which will be launched soon by mid-2021.
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材料與化學學院
納米礦物材料及應用教育部工程中心
2021-7-10
