相关论文: Effective Hamiltonian for transition-metal compoun…

We consider the spin-1/2 antiferromagnetic Heisenberg model on three frustrated lattices (the diamond chain, the dimer-plaquette chain and the two-dimensional square-kagome lattice) with almost dispersionless lowest magnon band. Eliminating…

We consider the task of simulating time evolution under a Hamiltonian $H$ within its low-energy subspace. Assuming access to a block-encoding of $H'=(H-E)/\lambda$ for some $E \in \mathbb R$, the goal is to implement an…

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…

We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…

We investigate the role of long-range Coulomb interactions in $M$-valley moir\'es using the self-consistent Hartree-Fock approximation. This platform was recently proposed [Nature 643, 376 (2025) and arXiv:2411.18828 (2024)] as a new class…

The hyperfine interaction constants of the 2p4(3P)3p 2Do_{3/2,5/2}, 4Do_{1/2-7/2} and 4Po_{1/2-5/2} levels in neutral fluorine are investigated theoretically. Large-scale calculations are carried out using the multiconfiguration…

We establish the general form of effective interacting Hamiltonian for LaOFeAs system based on the symmetry consideration. The peculiar symmetry property of the electron states yields unusual form of electron-electron interaction. Based on…

Former results for a Tight-Binding (TB) model of CuO planes in La2CuO4 are reinterpreted here to underline their wider implications. It is noted that physical systems being appropriately described by the TB model can exhibit the main…

Being motivated by recent experimental studies, we investigate magnetic structures of the Mo pyrochlores $A_2$Mo$_2$O$_7$ ($A$= Y, Nd, and Gd) and their impact on the electronic properties. The latter are closely related with the behavior…

Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of…

A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…

Based on the refined crystal structure comprised of columns of 3*4 planar blocks of NbO6 octahedra and first principles electronic structure methods, we find that orthorhombic (o)-Nb$_{12}$O$_{29}$ introduces a new class of transition metal…

To study non-Heisenberg effects in the vicinity of spin crossover in strongly correlated electron systems we derive an effective low-energy Hamiltonian for the two-band Kanamori model. It contains Heisenberg high-spin term proportional to…

This is extended version of a previously submitted paper, in which special solutions of the Hartree-Fock (HF) problem for Coulomb interacting electrons, being described by a simple model of the Cu-O planes in La2CuO4, are presented. One of…

Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ manifold of bands in V2O3 in the paramagnetic phase. The real space…

In this paper, a simple geometric structure is shown, which underlies the interaction Hamiltonian of quantum electrodynamics. Specifically, eight parts of the interaction Hamiltonian, corresponding to eight basic Feynman diagrams, are found…

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…

We introduce a Hamiltonian coupling Majorana fermion degrees of freedom to a quantum dimer model. We argue that, in three dimensions, this model has deconfined quasiparticles supporting Majorana zero modes obeying nontrivial statistics. We…

Correlated many-body problems ubiquitously appear in various fields of physics such as condensed matter physics, nuclear physics, and statistical physics. However, due to the interplay of the large number of degrees of freedom, it is…

We present an improved approach for generating a set of optimized frontier orbitals (HOMO and LUMO) that minimizes the energy of one double configuration. We further benchmark the effect of including such a double within a CIS or TD-DFT…