The University of Osaka · 컴퓨터과학
미즈카미 와타루 교수의 연구실은 양자역학적 강한 상관 효과를 정밀하게 기술하는 고도의 전자구조 계산 기법을 핵심으로 하며, 특히 다전자기반 다전자 상태(다중전자 상태)의 정확한 기술을 위해 DMRG(Density Matrix Renormalization Group) 및 유닛리어 커플드 클러스터(UC-CC)와 같은 고급 양자화학 이론을 응용합니다. 연구는 유기 반도체, 나노그래핀 나노리본, 고분자형 자기성 분자 등에서 나타나는 전자적 성질과 스핀 구조를 다각도로 분석하며, 강한 상관 효과가 지배하는 시스템의 전자 구조와 진동 구조를 동시에 고려한 정밀한 분포함수 기반의 에너지 표면 구축에도 기여하고 있습니다. 특히, 전자구조 이론과 분자 기하학 최적화, 진동-전자 상호작용을 통합한 다차원적 분석이 특징입니다.
표시된 성과는 수집된 데이터 기준으로 산출되며, 일부 차이가 있을 수 있습니다.
This paper presents a wave-function method based on unitary coupled-cluster theory for quantum computers, to determine the quantum circuit parameters and molecular orbital parameters simultaneously, as well as molecular-geometry optimizations
Graphene nanoribbons (GNRs), also seen as rectangular polycyclic aromatic hydrocarbons, have been intensively studied to explore their potential applicability as superior organic semiconductors with high mobility. The difficulty arises in the synthesis or isolation of GNRs with increased conjugate length, GNRs being known to have radical electrons on their zigzag edges. Here, we use a most advanced ab initio theory based on density matrix renormalization group (DMRG) theory to show the emerging
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Using outputs from a pre-trained universal neural network potential's graph layer as descriptors enables efficient and accurate predictions of molecular properties. These descriptors are compact yet perform as well as the best current descriptors.
