SearcharxivSearch

arXiv subjects

Sangkook Choi

Publications and source records attributed to Sangkook Choi.

At least 19 recordsLinked to original sources

Mitigating Trotter Errors via Post-Processed Symmetry Restoration

Quantum simulation is a powerful tool for exploring complex quantum many-body systems such as condensed matter physics and gauge theories. Trotterization, which approximates the ideal time evolution operator by decomposing it into a sequence of local gate operations, is one of the most widely used quantum simulation algorithms. However, such Trotterized implementations generally fail to preserve the symmetries of the target Hamiltonian during compilation. As a result, they can drive quantum states out of symmetrically allowed subspaces, leading to unphysical dynamics and symmetry-violating algorithmic errors. In this work, we propose a symmetry-based Trotter error mitigation protocol using classical post-processing. By applying symmetry transformations to the initial state or interleaving them between discrete Trotter layers, and then averaging an ensemble of the resulting measurement outcomes via classical post-processing, our method systematically projects out the symmetry-violating components of the Trotter error while leaving the ideal dynamics unchanged. Importantly, this framework naturally accommodates non-local spatial symmetries and anti-unitary operations such as time reversal, which are difficult or impossible to implement directly with hardware-native quantum gates. We benchmark our protocol on the one-dimensional XY model and the one-dimensional Schwinger model. In the XY model, enforcing reflection symmetry suppresses the leading-order Trotter error, whereas in the Schwinger model, interleaving gauge transformations between Trotter layers enables gauge-twirling effectively to reduce unphysical violations of local Gauss's law. These results demonstrate that symmetry-based post-processing provides a depth-preserving route to substantially improving the fidelity of Trotterized quantum simulations on near-term devices.

quant-ph

Strong electron correlations and ligand hybridization for altermagnetism

Spin-band splitting is a hallmark of altermagnetism, intrinsically linked to magnetic ordering driven by electron correlations. However, recent inconsistencies in the detection of altermagnetism in strongly correlated altermagnet candidates have cast doubt on the robustness of this phenomenon and its dependence on many-body effects. Here, density functional theory combined with dynamical mean-field theory (DFT+DMFT), we dissect the electronic origins of altermagnetism in three prototypical candidates: MnF$_2$, MnTe, and RuO$_2$. In MnF$_2$, we identify pronounced local electron correlations within Mn-3$d$ states and uncover a distinct Mott gap in the visible range. The strong correlations markedly localize the Mn-3$d$ electrons, leading to a narrowing of the spin-resolved bandwidth and, consequently, a suppression of spin-band splitting. By contrast, MnTe provides an ideal platform for altermagnetism, exhibiting substantial local Mn-3$d$ magnetic moments due to the strong correlations and pronounced spin-band splitting, enabled by robust Mn-3$d$--Te-5$p$ orbital hybridization. RuO$_2$ manifests as a Pauli paramagnet with vanishing local moments, even in its antiferromagnetic phase. Nonetheless, it exhibits significant spin-band splitting, indicative of itinerant altermagnetic behavior. Our results reveal that both strong local electron correlations and judicious ligand selection to promote orbital hybridization are key prerequisites to realizing altermagnetism in strongly correlated systems. These insights pave the way for the rational design and discovery of novel altermagnetic materials.

cond-mat.str-el

qSHIFT: An Adaptive Sampling Protocol for Higher-Order Quantum Simulation

Early fault-tolerant quantum computers are expected to support reliable but depth-limited quantum circuits, while classical computational resources remain available. These conditions have motivated hybrid coherent algorithms which use quantum simulation as a central algorithmic primitive. This trend calls for quantum-simulation methods that operate with shallow circuits and admit systematic improvements in gate-complexity scaling. Here, we introduce qSHIFT, an adaptive sampling protocol for simulating a Hamiltonian $H=\sum_{i=1}^{L}h_iH_i$. qSHIFT achieves gate complexity $\mathcal{O}_r\left((\lambda t)^{1+1/r}/\varepsilon^{1/r}\right)$, where $r$ is an algorithmic parameter, $\lambda=\sum_i |h_i|$ and $\varepsilon$ denotes the target precision. Relative to qDRIFT, increasing $r$ systematically improves the gate complexity for a given target precision without incurring extra quantum cost. Unlike Trotterization, the number of sampled gates is nominally independent of $L$. qSHIFT retains the elementary gate set of qDRIFT and, unlike qSWIFT, requires neither ancillary qubits nor controlled operations. The improved gate complexity scaling is obtained at the cost of a classical calculation involving $L^r$ coefficients at each adaptive sampling round.

quant-ph

QAssemble: A Pure Python Package for Quantum Many-Body Theory

QAssemble is a pure-Python package for the quantum many-body problem. It implements various functional approaches, such as tight-binding, Hartree-Fock, and GW approximations within a unified object-oriented architecture. Each physical concept--crystal structure, Hamiltonian, Green's function, self-energy, polarizability, screened Coulomb interaction--is represented as a distinct class. The modular design prioritizes code clarity and extensibility, leveraging NumPy, SciPy, and libdlr for numerical operations. Performance-critical kernels, including the polarizability bubble, Dyson equation inversion, and lattice Fourier transforms, are systematically vectorized and combined with the discrete Lehmann representation to achieve practical efficiency within a pure-Python environment. We validate QAssemble on the electronic structure of graphene with local and non-local interactions. Furthermore, benchmarks on a five-orbital extended Hund-Hubbard model demonstrate that this strategy delivers up to a 60x speedup over traditional loop-based Matsubara implementations. QAssemble supports both batch execution for production calculations and interactive workflows for method development.

cond-mat.str-el

The Constant Geometric Speed Schedule for Adiabatic State Preparation

The efficiency of adiabatic quantum evolution is governed by the evolution time $T$, which typically scales as $\mathcal{O}(\Delta^{-2})$ with the minimum energy gap $\Delta$. However, the rigorous lower bound is $\mathcal{O}(L\Delta^{-1})$, where $L$ is the adiabatic path length. Although $L$ is formally upper-bounded by $\mathcal{O}(\Delta^{-1})$, such a bound is often too loose in practice, and $L$ can be bounded independently of $\Delta$. This indicates the potential for a quadratic speedup through adiabatic schedule construction. Here, we introduce the constant geometric speed (CGS) schedule, which traverses the adiabatic path at a uniform rate. We show that this approach reduces the scaling of the evolution time by a factor of $\Delta^{-1}$, provided $L$ remains bounded independently of $\Delta$. We propose a segmented CGS protocol where path segment lengths are computed from eigenstate overlaps on the fly, reducing the prior spectral-knowledge requirement from the full gap function $\Delta(s)$ to just a global lower bound on the energy gap. Numerical tests on adiabatic unstructured search, N$_2$, and a [2Fe-2S] cluster demonstrate the optimal $\Delta^{-1}$ scaling, confirming a quadratic speedup over the standard linear schedule.

quant-ph

Fermionic-Adapted Shadow Tomography for dynamical correlation functions

Dynamical correlation functions are essential for characterizing the response of the quantum many-body systems to the external perturbation. As their calculation is classically intractible in general, quantum algorithms are promising in this aspect, but most rely on brute force measurement strategies that evaluate one body observable pair per circuit. In this work, we introduce Fermionic-Adapted Shadow Tomography (FAST) protocols, a new framework for the efficient calculation of multiple dynamical correlation functions. The key idea is to reformulate these functions into forms that are compatible with shadow tomography techniques. The circuits in our protocols require at most two-copy measurements with uncontrolled Hamiltonian simulation. We show that the proposed protocols enhance sample efficiency and/or reduce the number of measurement circuits by an order of one or two with respect to the number of qubits across a range of scenarios.

quant-ph

Classical optimization algorithms for diagonalizing quantum Hamiltonians

Diagonalizing a Hamiltonian, which is essential for simulating its long-time dynamics, is a key primitive in quantum computing and has been proven to yield a quantum advantage for several specific families of Hamiltonians. Yet, despite its importance, only a handful of diagonalization algorithms exist, and correspondingly few families of fast-forwardable Hamiltonians have been identified. This paper introduces classical optimization algorithms for Hamiltonian diagonalization by formulating a cost function that penalizes off-diagonal terms and enforces unitarity via an orthogonality constraint, both expressed in the Pauli operator basis. We pinpoint a class of Hamiltonians that highlights severe drawbacks of existing methods, including exponential per-iteration cost, exponential circuit depth, or convergence to spurious optima. Our approach overcomes these shortcomings, achieving polynomial-time efficiency while provably avoiding suboptimal points. As a result, we broaden the known realm of fast-forwardable systems, showing that quantum-diagonalizable Hamiltonians extend to cases generated by exponentially large Lie algebras. On the practical side, we also present a randomized-coordinate variant that achieves a more efficient per-iteration cost than the deterministic counterpart. We demonstrate the effectiveness of these algorithms through explicit examples and numerical experiments.

quant-ph

ComDMFT v.2.0: Fully Self-Consistent ab initio GW+EDMFT for the Electronic Structure of Correlated Quantum Materials

ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. This implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.

cond-mat.str-el

Quantum random power method for ground state computation

We present a quantum-classical hybrid random power method that approximates a ground state of a Hamiltonian. The quantum part of our method computes a fixed number of elements of a Hamiltonian-matrix polynomial via quantum polynomial filtering techniques with either Hamiltonian simulation or block encoding. The use of the techniques provides a computational advantage that may not be achieved classically in terms of the degree of the polynomial. The classical part of our method is a randomized iterative algorithm that takes as input the matrix elements computed from the quantum part and outputs an approximation of ground state of the Hamiltonian. We prove that with probability one, our method converges to an approximation of a ground state of the Hamiltonian, requiring a constant scaling of the per-iteration classical complexity. The required quantum circuit depth is independent of the initial overlap and has no or a square-root dependence on the spectral gap. The iteration complexity scales linearly as the dimension of the Hilbert space when the quantum polynomial filtering corresponds to a sparse matrix. We numerically validate this sparsity condition for well-known model Hamiltonians. We also present a lower bound of the fidelity, which depends on the magnitude of noise occurring from quantum computation regardless of its charateristics, if it is smaller than a critical value. Several numerical experiments demonstrate that our method provides a good approximation of ground state in the presence of systematic and/or sampling noise.

quant-ph

Quantum Zeno Monte Carlo for computing observables

The recent development of logical quantum processors marks a pivotal transition from the noisy intermediate-scale quantum (NISQ) era to the fault-tolerant quantum computing (FTQC) era. These devices have the potential to address classically challenging problems with polynomial computational time using quantum properties. However, they remain susceptible to noise, necessitating noise resilient algorithms. We introduce Quantum Zeno Monte Carlo (QZMC), a classical-quantum hybrid algorithm that demonstrates resilience to device noise and Trotter errors while showing polynomial computational cost for a gapped system. QZMC computes static and dynamic properties without requiring initial state overlap or variational parameters, offering reduced quantum circuit depth.

quant-ph

Frozen spin ratio and the detection of Hund correlations

We propose a way to identify strongly Hund-correlated materials by unveiling a key signature of Hund correlations at the two-particle level. The defining feature is the {\it sign} of the response of the {\it frozen spin ratio} (the long-time local spin-spin correlation function divided by the instantaneous value) under variation of electron density. The underlying physical reason is that the sign is closely related to the strength of charge fluctuations between the dominant atomic multiplets and higher-spin ones in a neighboring charge subspace. It is the predominance of these fluctuations that promotes Hund metallicity. The temperature dependence of the frozen spin ratio can further reveal a non-Fermi-liquid behavior and thus the Hund metal states. We analyze both degenerate and non-degenerate multiorbital Hubbard models and corroborate our argument by taking doped La$_2$CuO$_4$ and LaFeAsO as representative material examples, respectively, of Mott and Hund metals. Our proposal should be applicable to systems with non-half-filled integer electron fillings and their doped cases provided the doping drove the electron density toward the half filling.

cond-mat.str-el

Orbital Selective Mott Transition Effects and Non-Trivial Topology of Iron Chalcogenide

The iron-based superconductor FeSe$_{1-x}$Te$_{x}$ (FST) has recently gained significant attention as a host of two distinct physical phenomena: ($i$) Majorana zero modes which can serve as potential topologically protected qubits, and ($ii$) a realization of the orbital selective Mott transition (OSMT). In this Letter, we connect these two phenomena and provide new insights into the interplay between strong electronic correlations and non-trivial topology in FST. Using linearized quasiparticle self-consistent GW plus dynamical mean-field theory, we show that the topologically protected Dirac surface state has substantial Fe($d_{xy}$) character. The proximity to the OSMT plays a dual role, it facilitates the appearance of the topological surface state by bringing the Dirac cone close to the chemical potential, but destroys the Z$_{2}$ topological superconductivity when the system is too close to the orbital selective Mott phase (OSMP). We derive a reduced effective Hamiltonian that describes the topological band. Its parameters capture all the chemical trends found in the first principles calculation. Our findings provide a framework for further study of the interplay between strong electronic correlations and non-trivial topology in other iron-based superconductors.

cond-mat.str-el

Orbital Selective Kondo Effect in Heavy Fermion Superconductor UTe$_{2}$

It has been a great challenge to explore many-body effects in heavy fermion systems with $ab$-$initio$ approaches. We computed the electronic structure of UTe$_{2}$ without purposive judgements, such as intentional selection of on-site Coulomb interaction and disregarding spin-orbit coupling. We show that U-5$f$ electrons are highly localized in the paramagnetic normal state, giving rise to the Kondo effect. It is also found that the hybridization between U-5$f$ and U-6$d$ predominantly in the orthorhombic $ab$-plane is responsible for the high-temperature Kondo effect. In contrast, the hybridization between U-5$f$ and Te-5$p$ along the $c$-axis manifests the Kondo scattering at a much lower temperature, which could be responsible for the low-temperature upturn of the $c$-axis resistivity. Our results show that the electron correlation in UTe$_2$ is orbital selective, which naturally elucidates the recent experimental observations of anomalous temperature dependence of resistivity. Furthermore, we suggest that the Kondo effect is suppressed at high pressure owing to weak localization of magnetic moments, which results from enhanced U-5$f$ electron hopping.

cond-mat.str-el

Hund physics landscape of two-orbital system

Motivated by the recent discovery of superconductivity in infinite-layer nickelates RE$_{1-δ}$Sr$_δ$NiO$_2$ (RE$=$Nd, Pr), we study the role of Hund's coupling $J$ in a quarter-filled two-orbital Hubbard model which has been on the periphery of the attention. A region of negative effective Coulomb interaction of this model is revealed to be differentiated from three- and five-orbital models in their typical Hund's metal active fillings. We identify distinctive regimes including four different correlated metals, one of which stems from the proximity to a Mott insulator while the other three, which we call "intermediate" metal, weak Hund's metal, and valence-skipping metal, from the effect of $J$ being away from Mottness. Defining criteria characterizing these metals are suggested, establishing the existence of Hund's metallicity in two-orbital systems.

cond-mat.str-el

On the Spatial Locality of Electronic Correlations in LiFeAs

We address the question of the degree of spatial non-locality of the self energy in the iron-based superconductors, a subject which is receiving considerable attention. Using LiFeAs as a prototypical example, we extract the self energy from angular-resolved photoemission spectroscopy (ARPES) data. We use two distinct electronic structure references: density functional theory in the local density approximation and linearized quasiparticle self consistent GW (LQSGW). We find that with the LQSGW reference, spatially local dynamical correlations provide a consistent description of the experimental data, and account for some surprising aspects of the data such as the substantial out of plan dispersion of the electron Fermi surface having dominant xz/yz character. Hence, correlations effects can be separated into static non-local contributions well described by LQSGW and dynamical local contributions. Hall effect and resistivity data are shown to be consistent with this description.

cond-mat.str-el

Infinite-layer nickelates as Ni-eg Hund's metals

The recent and exciting discovery of superconductivity in the hole-doped infinite-layer nickelate Nd 1-δ Sr δ NiO 2 draws strong attention to correlated quantum materials. From a theoretical view point, this new class of unconventional superconducting materials provides an opportunity to unveil new physics in correlated quantum materials. Here we study the temperature and doping dependence of the local spectrum as well as the charge, spin and orbital susceptibilities from first principles. By using ab initio LQSGW+DMFT methodology, we show that onsite Hund's coupling in Ni-d orbitals gives rise to multiple signatures of Hund's metallic phase in Ni-eg orbitals. The proposed picture of the nickelates as an eg (two orbital) Hund's metal differs from the picture of the Fe-based superconductors as a five orbital Hund's metal as well as the picture of the cuprates as doped charge transfer insulators. Our finding unveils a new class of the Hunds metals and has potential implications for the broad range of correlated two orbital systems away from half-filling.

cond-mat.str-el

Dynamical mean-field study of Vanadium diselenide monolayer ferromagnetism

To understand the magnetism of VSe$_2$, whose monolayer form has recently been reported to be a room temperature ferromagnet, Here, the combined method of conventional density functional theory with dynamical mean-field theory has been adopted. This higher-level computation method enables us to resolve many of existing controversies and contradictions in between theory and experiment. First of all, this new approach is shown to give the correct magnetic properties of both bulk and two-dimensional limit of VSe$_2$ which demonstrates its superiority to the conventional methods. The results demonstrate that monolayer VSe$_2$ without charge density waves is a ferromagnet with ordering temperature of 250K. From the direct simulation of temperature-dependent magnetic susceptibility and ordered moment, it is shown that its ferromagnetism is clearly two-dimensional in nature. Further, it is shown that this ferromagnetic order is vulnerable to extra charge dopings which provides the important insight to elucidate recent experimental controversies.

cond-mat.mtrl-sci

Nonlocal Coulomb interaction and spin-freezing crossover as a route to valence-skipping charge order

Multiorbital systems away from global half-filling host intriguing physical properties promoted by Hund's coupling. Despite increasing awareness of this regime dubbed Hund's metal, effect of nonlocal interaction is still elusive. Here we study a three-orbital model with $1/3$ filling (two electrons per site) including the intersite Coulomb interaction ($V$). Using the $GW$ plus extended dynamical mean-field theory, the valence-skipping charge order transition is shown to be driven by $V$. Most interestingly, the instability to this transition is significantly enhanced in the spin-freezing crossover regime, thereby lowering the critical $V$ to the formation of charge order. This behavior is found to be closely related to the population profile of the atomic multiplet states in the spin-freezing regime. In this regime, maximum spin states are dominant in each total charge subspace with substantial amount of one- and three-electron occupations, which leads to almost equal population of one- and the maximum spin three-electron state. Our finding unveils another feature of the Hund's metal, and has potential implications for the broad range of multiorbital systems as well as the recently discovered charge order in iron-pnictides.

cond-mat.str-el