相关论文: Electronic Correlation and Geometrical Frustration…
The molecular solids $\beta^\prime$-$X$[Pd(dmit)$_2$]$_2$ (where $X$ represents a cation) are typical compounds whose electronic structures are described by single-orbital Hubbard-type Hamiltonians with geometrical frustration. Using the…
Although magnetic frustration in metals provides a promising avenue for novel quantum phenomena, their microscopic interpretation is often challenging. Here we use the face-centered cubic intermetallic HoInCu$_4$ as model material to show…
Motivated by recent experimental studies of hydrogen-bonded molecular conductors $\kappa$-$X_3$(Cat-EDT-TTF)$_2$ [$X$=H, D], interplays of protons and correlated electrons, and their effects on magnetic, dielectric, and optical properties,…
Geometric frustration is a key parameter controlling electronic and magnetic properties of quantum spin liquid systems, yet remains challenging to tune. Here, we coherently drive molecular vibrations with midinfrared pulses in two organic…
The repulsive Hubbard Hamiltonian is one of the foundational models describing strongly correlated electrons and is believed to capture essential aspects of high temperature superconductivity. Ultracold fermions in optical lattices allow…
We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
This work collects the spin-dependent leading-order relativistic and quantum-electrodynamical corrections for the electronic structure of atoms and molecules within the non-relativistic quantum electrodynamics framework. We report the…
$\alpha$-MnTe, an $A$-type collinear antiferromagnet, has recently attracted significant attention due to its pronounced spin splitting despite having net zero magnetization, a phenomenon unique for a new class of magnetism dubbed…
Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
Unveiling the microscopic origins of quantum phases dominated by the interplay of spin and motional degrees of freedom constitutes one of the central challenges in strongly correlated many-body physics. When holes move through an…
We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective…
Ab initio low-energy effective Hamiltonians of two typical high-temperature copper-oxide superconductors, whose mother compounds are La$_2$CuO$_4$ and HgBa$_2$CuO$_4$, are derived by utilizing the multi-scale ab initio scheme for correlated…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
We employed first-principles density-functional theory (DFT) calculations to characterize Dirac electrons in quasi-two-dimensional molecular conductor $\alpha$-(BETS)$_2$I$_3$ [= $\alpha$-(BEDT-TSeF)$_2$I$_3$] at a low temperature of 30K.…
We theoretically explore the electronic structure of holes in cylindrical Germanium/Silicon core/shell nanowires using a perturbation theory approach. The approach yields a set of interpretable and transferable effective low-energy models…
The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…