We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen $nH_2$ single chain to the quasiatomic two-chain $2nH$ state. We devise an original method composed of an exact diagonalization in the Fock space combined with an ab initio adjustment of the single-particle wave function in the correlated state. In this approach the well-known problem of double-counting the interparticle interaction does not arise at all. The transition is strongly discontinuous, and appears even for relatively short chains possible to tackle, $n=3\div6$. The signature of the transition as a function of applied force is a discontinuous change of the equilibrium intramolecular distance. The corresponding change of the Hubbard ratio $U/W$ reflects the Mott--Hubbard-transition aspect of the atomization. Universal feature of the transition relation to the Mott criterion for the insulator--metal transition is also noted. The role of the electron correlations is thus shown to be of fundamental significance.
The electronic states of selected nanosystems are discussed within the Exact Diagonalization Ab Initio (EDABI) method. In particular, incipient Mott--Hubbard localization effects and associated with it properties analyzed in detail.
The combined exact diagonalization - ab initio approach and its application to correlated electronic states and Mott-Hubbard localization in nanoscopic systems
The molecular solids $β^\prime$-$X$[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 $ab$ $initio$ downfolding method, we derive the low-energy effective Hamiltonians for $β^\prime$-$X$[Pd(dmit)$_2$]$_2$ with available room- and low-temperature structures. We find that the amplitudes of the Coulomb interactions and the anisotropy of the hopping parameters in the effective Hamiltonians are sensitive to the changes in the lattice constants induced b…
Recent progress of quantum simulators provides insight into the fundamental problems of strongly correlated systems. To adequately assess the accuracy of these simulators, the precise modeling of the many-body physics, with accurate model parameters, is crucially important. In this paper, we introduce an \emph{ab intio} exact diagonalization framework to compute the correlated physics of a few electrons in artificial potentials. We apply this approach to a quantum-dot system and study the magnetism of the correlated electrons, obtaining good agreement with recent experimental measurements. Thr…
We investigate the ground state properties of $\mathrm{Na_2IrO_3}$ based on numerical calculations of the recently proposed {\it ab initio} Hamiltonian represented by Kitaev and extended Heisenberg interactions. To overcome the limitation posed by small tractable system sizes in the exact diagonalization study employed in a previous study (Yamaji $\textit{et al.}$, Phys. Rev. Lett. $\textbf{113}$, 107201 (2014)), we apply two-dimensional density matrix renomalization group, and infinite-size tensor-network method. By calculating at much larger system sizes, we critically test the validity of t…
We present exact diagonalization and momentum average approximation (MA) results for the single polaron properties of a one-dimensional two-band model with phonon-modulated hopping. At strong electron-phonon coupling, we find a novel type of sharp transition, where the polaron ground state momentum jumps discontinuously from $k=π$ to $k=0$. The nature and origin of this transition is investigated and compared to that of the Su-Schrieffer-Heeger (SSH) model, where a sharp but smooth transition was previously reported. We argue that such discontinuous transitions are a consequence of the multi-b…
In this work we investigate the Wigner localization of two interacting electrons at very low density in two and three dimensions using the exact diagonalization of the many-body Hamiltonian. We use our recently developed method based on Clifford periodic boundary conditions with a renormalized distance in the Coulomb potential. To accurately represent the electronic wave function we use a regular distribution in space of gaussian-type orbitals and we take advantage of the translational symmetry of the system to efficiently calculate the electronic wave function. We are thus able to accurately …
The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by combining their variational determination with the diagonalization of the full Hamiltonian in the second-quantization language. All electron--ion coupling constants are determined explicitly and their relative importance is discussed. Sizable zero-point motion amplitude and the corresponding energy are then evaluated by taking into account the anharmonic contribut…
We systematically derive low-energy effective Hamiltonians for molecular solids $β^\prime$-$X$[Pd(dmit)$_{2}$]$_{2}$ ($X$ represents a cation) using ab initio density functional theory calculations and clarify how the cation controls the inter-dimer transfer integrals and the interaction parameters. The effective models are solved using the exact diagonalization method and the antiferromagnetic ordered moment is shown to be significantly suppressed around the spin-liquid candidate of $X$=EtMe$_{3}$Sb, which is reported in experiments. We also show that both the geometrical frustration and the …
Spin-1/2 Heisenberg diamond-like decorated honeycomb lattice in a magnetic field from the perspective of localized magnons and exact diagonalization
Faculty of Science, P. J. Šafárik University（帕·约·沙法里克大学理学院）；Laboratoire de Physique Théorique et Modélisation, CNRS UMR 8089, CY Cergy Paris Université（CY塞尔吉巴黎大学，CNRS UMR 8089理论物理与建模实验室）
Can localization persist when interaction grows infinitely stronger than randomness? If so, is it many-body Anderson localization? How about the associated localization transition in the infinite-interaction limit? To tackle these questions, we study many-body localization (MBL) in a spin-chain model mimicking the Rydberg-blockade quantum simulator with both infinite-strength projection and moderate quasiperiodic modulation. Employing exact diagonalization, Krylov-typicality technique, and time-evolving block decimation, we identify evidence for a constrained MBL phase stabilized by a pure qua…
We analyze the pressure-induced metal-insulator transition in a two-dimensional vertical stack of $H_2$ molecules in x-y plane, and show that it represents a striking example of the Mott-Hubbard-type transition. Our combined exact diagonalization approach, formulated and solved in the second quantization formalism, includes also simultaneous ab initio readjustment of the single-particle wave functions, contained in the model microscopic parameters. The system is studied as a function of applied side force (generalized pressure), both in the $H_2$-molecular and $H$-quasiatomic states. Extended …
We study the phase transitions of bosonic $ν=1/2$ fractional quantum Hall (FQH) effect in different topological lattice models under the interplay of onsite periodic potential and Hubbard repulsion. Through exact diagonalization and density matrix renormalization group methods, we demonstrate that the many-body ground state undergoes a continuous phase transition between bosonic FQH liquid and a trivial (Mott) insulator induced by the periodic potential, characterized by the smooth crossover of energy and entanglement entropy. When the Hubbard repulsion decreases, we claim that this bosonic FQ…
Pairwise entanglement, calculated separately for charge and spin degrees of freedom, is proposed as a ground-state signature of the Mott transition in correlated nanoscopic systems. Utilizing the exact diagonalization - ab initio method (EDABI), for chains containing $N\leqslant{}16$ hydrogenic-like atoms (at the half filling), we find that the vanishing of the nearest-neighbor charge concurrence indicates the crossover from a partly-localized quantum liquid to the Mott insulator. Spin concurrence remains nonzero at the insulating phase, showing that the decopling of spin and charge degrees of…
Density-functional theory for the Hubbard model: numerical results for the Luttinger liquid and the Mott insulator
我们构造并应用了一维哈伯德模型的交换关联泛函。这个泛函在其中建立了存在于哈伯德模型中的Luttinger-液体和Mott-绝缘体关联，就像通常的{ \it ab initio}局域密度近似（LDA）在其中建立了存在于电子气中的费米-液体关联一样。基于Bethe Answer（BA）给出了均匀哈伯德模型交换关联能的精确表达式，并将所得LDA泛函应用于各种非均匀哈伯德模型.这些包括有限尺寸的哈伯德链和环、哈伯德模型中的各种杂质、自旋密度波和莫特绝缘体。对于小的系统，数值精确对角化是可行的，我们从我们的BA-LDA得到的结果与精确的比较，发现非常令人满意的协议。在相反的限制，大型和复杂系统，BA-LDA允许调查的系统和参数制度，是无法通过传统的方法。
We formulate a finite-temperature scheme of the variational cluster approximation (VCA) particularly suitable for an exact-diagonalization cluster solver. Based on the analytical properties of the single-particle Green's function matrices, we explicitly show the branch-cut structure of logarithm of the complex determinant functions appearing in the self-energy-functional theory (SFT) and whereby construct an efficient scheme for the finite-temperature VCA. We first apply the method to explore the antiferromagnetic order in a half-filled Hubbard model by calculating the entropy, specific heat, …
