arXiv subjects

Yuming Shi

Publications and source records attributed to Yuming Shi.

At least 19 recordsLinked to original sources

arXiv2025

Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms

Advanced ab initio materials simulations face growing challenges as increasing systems and phenomena complexity requires higher accuracy, driving up computational demands. Quantum many-body GW methods are state-of-the-art for treating electronic excited states and couplings but often hindered due to the costly numerical complexity. Here, we present innovative implementations of advanced GW methods within the BerkeleyGW package, enabling large-scale simulations on Frontier and Aurora exascale platforms. Our approach demonstrates exceptional versatility for complex heterogeneous systems with up to 17,574 atoms, along with achieving true performance portability across GPU architectures. We demonstrate excellent strong and weak scaling to thousands of nodes, reaching double-precision core-kernel performance of 1.069 ExaFLOP/s on Frontier (9,408 nodes) and 707.52 PetaFLOP/s on Aurora (9,600 nodes), corresponding to 59.45% and 48.79% of peak, respectively. Our work demonstrates a breakthrough in utilizing exascale computing for quantum materials simulations, delivering unprecedented predictive capabilities for rational designs of future quantum technologies.

cond-mat.mtrl-sci↗

arXiv2024

Absence of altermagnetic spin splitting character in rutile oxide RuO$_2$

Rutile RuO$_2$ has been posited as a potential $d$-wave altermagnetism candidate, with a predicted significant spin splitting up to 1.4 eV. Despite accumulating theoretical predictions and transport measurements, direct spectroscopic observation of spin splitting has remained elusive. Here, we employ spin- and angle-resolved photoemission spectroscopy to investigate the band structures and spin polarization of thin-film and single-crystal RuO$_2$. Contrary to expectations of altermagnetism, our analysis indicates that RuO$_2$'s electronic structure aligns with those predicted under non-magnetic conditions, exhibiting no evidence of the hypothesized spin splitting. Additionally, we observe significant in-plane spin polarization of the low-lying bulk bands, which is antisymmetric about the high-symmetry plane and contrary to the $d$-wave spin texture due to time-reversal symmetry breaking in altermagnetism. These findings definitively challenge the altermagnetic order previously proposed for rutile RuO$_2$, prompting a reevaluation of its magnetic properties.

cond-mat.mtrl-sci↗

arXiv2024

Large band-splitting in $g$-wave type altermagnet CrSb

Altermagnetism (AM), a newly discovered magnetic state, ingeniously integrates the properties of ferromagnetism and antiferromagnetism, representing a significant breakthrough in the field of magnetic materials. Despite experimental verification of some typical AM materials, such as MnTe and MnTe$_2$, the pursuit of AM materials that feature larger spin splitting and higher transition temperature is still essential. Here, our research focuses on CrSb, which possesses N{\'e}el temperature of up to 700K and giant spin splitting near the Fermi level ($E_F$). Utilizing high-resolution angle-resolved photoemission spectroscopy and density functional theory calculations, we meticulously map the three-dimensional electronic structure of CrSb. Our photoemission spectroscopic results on both (0001) and (10$\overline{1}$0) cleavages of CrSb collaboratively reveal unprecedented details on AM-induced band splitting, and subsequently pin down its unique bulk $g$-wave symmetry through quantitative analysis of the angular and photon-energy dependence of spin splitting. Moreover, the observed spin splitting reaches the magnitude of 0.93~eV near $E_F$, the most substantial among all confirmed AM materials. This study not only validates the nature of CrSb as a prototype $g$-wave like AM material but also underscores its pivotal role in pioneering applications in spintronics.

cond-mat.mtrl-sci↗

arXiv2023

Strong Electron Correlation from Partition Density Functional Theory

Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is a formally exact reformulation of KS-DFT in which the ground-state density and energy of a system are obtained through self-consistent calculations on isolated fragments, with a partition energy representing the \textit{inter}-fragment interactions. Here we show how typical errors of the local density approximation (LDA) in KS-DFT can be largely suppressed through a simple approximation, the generalized overlap approximation (GOA), for the partition energy in PDFT. Our method is illustrated on simple models of one-dimensional strongly-correlated linear hydrogen chains. The GOA, when used in combination with the LDA for the fragments, improves the LDA dissociation curves of hydrogen chains and produces results that are comparable to those of spin-unrestricted LDA, but without breaking the spin symmetry. GOA also induces a correction to the LDA electron density that partially captures the correct density dimerization in strongly-correlated hydrogen chains. Moreover, with an additional correction to the partition energy, the approximation is shown to produce dissociation energies in quantitative agreement to calculations based on the Density Matrix Renormalization Group method.

physics.chem-ph↗

arXiv2023

Stretching bonds in Density Functional Theory without artificial symmetry breaking

Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic and structural properties of molecules and materials. Kohn-Sham density functional theory (KS-DFT) stands out among electronic-structure methods due to its balance of accuracy and computational efficiency. It is now extensively used in fields ranging from materials engineering to rational drug design. However, to achieve chemically accurate energies, standard density functional approximations in KS-DFT often need to break underlying symmetries, a long-standing "symmetry dilemma". By employing fragment spin densities as the main variables in calculations (rather than total molecular densities as in KS-DFT), we present an embedding framework in which this symmetry dilemma is resolved for the case of stretched molecules. The spatial overlap between fragment densities is used as the main ingredient to construct a simple, physically-motivated approximation to a universal functional of the fragment densities. This 'overlap approximation' is shown to significantly improve semi-local KS-DFT binding energies of molecules without artificial symmetry breaking.

physics.chem-ph↗

arXiv2021

Inverse Kohn-Sham Density Functional Theory: Progress and Challenges

Inverse Kohn-Sham (iKS) problems are needed to fully understand the one-to-one mapping between densities and potentials on which Density Functional Theory is based. They are also important to advance computational schemes that rely on density-to-potential inversions such as the Optimized Effective Potential method and various techniques for density-based embedding. Unlike the forward Kohn-Sham problems, numerical iKS problems are ill-posed and can be unstable. We discuss some of the fundamental and practical difficulties of iKS problems with constrained-optimization methods on finite basis sets. Various factors that affect the performance are systematically compared and discussed, both analytically and numerically, with a focus on two of the most practical methods: the Wu-Yang method (WY) and partial-differential-equation constrained-optimization (PDE-CO). Our analysis of the WY and PDE-CO highlights the limitation of finite basis sets and the importance of regularization. We introduce two new ideas that will hopefully contribute to making iKS problems more tractable: (1) A correction to the WY method that utilizes the null space of the relevant Hessian matrices; and (2) A finite potential basis-set implementation of the PDE-CO method. We provide an overall strategy for performing numerical density-to-potential inversions that can be directly adopted in practice. We also provide an Appendix with several examples that can be used for benchmarking.

physics.chem-ph↗

arXiv2019

Invariance of deficiency indices of Hermitian subspaces under relatively bounded perturbations

This paper is concerned with the stability of deficiency indices of Hermitian subspaces (i.e., linear relations) under relatively bounded perturbations in Hilbert spaces. Several results about invariance of deficiency indices of Hermitian subspaces under relatively bounded perturbations are established. As a consequence, invariance of self-adjointness of Hermitian subspaces under relatively bounded perturbations is obtained. In addition, it is shown that the deficiency indices may shrink in the special case that the relative bound is equal to 1. The results obtained in the present paper generalize the corresponding results for symmetric operators to more general Hermitian subspaces.

math.SP↗

arXiv2019

Topological conjugacy between induced non-autonomous set-valued systems and subshifts of finite type

This paper establishes topological (equi-)semiconjugacy and (equi-)conjugacy between induced non-autonomous set-valued systems and subshifts of finite type. First, some necessary and sufficient conditions are given for a non-autonomous discrete system to be topologically semiconjugate or conjugate to a subshift of finite type. Further, several sufficient conditions for it to be topologically equi-semiconjugate or equi-conjugate to a subshift of finite type are obtained. Consequently, estimations of topological entropy and several criteria of Li-Yorke chaos and distributional chaos in a sequence are derived. Second, the relationships of several related dynamical behaviors between the non-autonomous discrete system and its induced set-valued system are investigated. Based on these results, the paper furthermore establishes the topological (equi-)semiconjugacy and (equi-)conjugacy between induced set-valued systems and subshifts of finite type. Consequently, estimations of the topological entropy for the induced set-valued system are obtained, and several criteria of Li-Yorke chaos and distributional chaos in a sequence are established. Some of these results not only extend the existing related results for autonomous discrete systems to non-autonomous discrete systems, but also relax the assumptions of the counterparts in the literature. Two examples are finally provided for illustration.

math.DS↗

arXiv2019

Some criteria of chaos in non-autonomous discrete systems

This paper establishes some criteria of chaos in non-autonomous discrete systems. Several criteria of strong Li-Yorke chaos are given. Based on these results, some criteria of distributional chaos in a sequence are established. Moreover, several criteria of distributional chaos induced by coupled-expansion for an irreducible transition matrix are obtained. Some of these results not only extend the existing related results for autonomous discrete systems to non-autonomous discrete systems, but also relax the assumptions of the counterparts. One example is provided for illustration.

math.DS↗

arXiv2018

Trace class perturbation of closed linear relations

This paper studies trace class perturbation of closed linear relations in Hilbert spaces. The concept of trace class perturbation of closed relations is introduced by orthogonal projections. Equivalent characterizations of compact and trace class block operator matrices are first given in terms of their elements, separately. By using them, several equivalent and sufficient characterizations of trace class perturbation of closed linear relations are obtained.

math.SP↗

arXiv2018

On distributional chaos in non-autonomous discrete systems

This paper studies distributional chaos in non-autonomous discrete systems generated by given sequences of maps in metric spaces. In the case that the metric space is compact, it is shown that a system is Li-Yorkeδ-chaotic if and only if it is distributionallyδ'-chaotic in a sequence; and three criteria of distributional δ-chaos are established, which are caused by topologically weak mixing, asymptotic average shadowing property, and some expanding condition, respectively, where δ and δ' are positive constants. In a general case, a criterion of distributional chaos in a sequence induced by a Xiong chaotic set is established.

math.DS↗

arXiv2017

Regular approximations of spectra of singular discrete linear Hamiltonian systems with one singular endpoint?

This paper is concerned with regular approximations of spectra of singular discrete linear Hamiltonian systems with one singular endpoint. For any given self-adjoint subspace extension (SSE) of the corresponding minimal subspace, its spectrum can be approximated by eigenvalues of a sequence of induced regular SSEs, generated by the same difference expression on smaller finite intervals. It is shown that every SSE of the minimal subspace has a pure discrete spectrum, and the k-th eigenvalue of any given SSE is exactly the limit of the k-th eigenvalues of the induced regular SSEs; that is, spectral exactness holds, in the limit circle case. Furthermore, error estimates for the approximations of eigenvalues are given in this case. In addition, in the limit point and intermediate cases, spectral inclusive holds.

math.SP↗

arXiv2016

Weakly mixing, topologically weakly mixing, and sensitivity for non-autonomous discrete systems

This paper is concerned with relationships of weakly mixing, topologically weakly mixing, and sensitivity for non-autonomous discrete systems. It is shown that weakly mixing implies topologically weakly mixing and sensitivity for measurable systems with a fully supported measure; and topological weakly mixing implies sensitivity for general dynamical systems. However, the inverse conclusions are not true and some counterexamples are given. The related existing results for autonomous discrete systems are generalized to non-autonomous discrete systems and their conditions are weaken.

math.DS↗

arXiv2016

Boundedness and closedness of linear relations

This paper studies boundedness and closedness of linear relations, which include both single-valued and multi-valued linear operators. A new (single-valued) linear operator induced by a linear relation is introduced, and its relationships with other two important induced linear operators are established. Several characterizations for closedness, closability, bundedness, relative boundedness, and boundedness from below (above) of linear relations are given in terms of their induced linear operators. In particular, the closed graph theorem for linear relations in Banach spaces is completed, and stability of closedness of linear relations under bounded and relatively bounded perturbations is studied. The results obtained in the present paper generalize the corresponding results for single-valued linear operators to multi-valued linear operators, and some improve or relax certain assumptions of the related existing results.

math.FA↗

arXiv2016

Lyapunov exponents, sensitivity, and stability for non-autonomous discrete systems

This paper is concerned with relationships of Lyapunov exponents with sensitivity and stability for non-autonomous discrete systems. Some new concepts are introduced for non-autonomous discrete systems, including Lyapunov exponents, strong sensitivity at a point and in a set, Lyapunov stability, and exponential asymptotical stability. It is shown that the positive Lyapunov exponent at a point implies strong sensitivity for a class of non-autonomous discrete systems. Furthermore, the uniformly positive Lyapunov exponents in a totally invariant set imply strong sensitivity in this set under certain conditions. It is also shown that the negative Lyapunov exponent at a point implies exponential asymptotical stability for a class of non-autonomous discrete systems. The related existing results for autonomous discrete systems are generalized to non-autonomous discrete systems and their conditions are weaken. One example is provided for illustration.

math.DS↗

arXiv2016

Devaney chaos in non-autonomous discrete systems

This paper is concerned with Devaney chaos in non-autonomous discrete systems. It is shown that in its definition, the two former conditions, i.e., transitivity and density of periodic points, in a set imply the last one, i.e., sensitivity, in the case that the set is unbounded, while a similar result holds under two additional conditions in the other case that the set is bounded. Furthermore, some chaotic behavior is studied for a class of non-autonomous systems, each of which is governed by a convergent sequence of continuous maps.

math.DS↗

arXiv2015

Inequalities among eigenvalues of different self-adjoint discrete Sturm-Liouville problems

In this paper, inequalities among eigenvalues of different self-adjoint discrete Sturm-Liouville problems are established. For a fixed discrete Sturm-Liouville equation, inequalities among eigenvalues for different boundary conditions are given. For a fixed boundary condition, inequalities among eigenvalues for different equations are given. These results are obtained by applying continuity and discontinuity of the n-th eigenvalue function, monotonicity in some direction of the n-th eigenvalue function, which were given in our previous papers, and natural loops in the space of boundary conditions. Some results generalize the relevant existing results about inequalities among eigenvalues of different Sturm-Liouville problems.

math.SP↗

arXiv2015

Stability of essential spectra of self-adjoint subspaces under compact perturbations

This paper studies stability of essential spectra of self-adjoint subspaces (i.e., self-adjoint linear relations) under finite rank and compact perturbations in Hilbert spaces. Relationships between compact perturbation of closed subspaces and relatively compact perturbation of their operator parts are first established. This gives a characterization of compact perturbation in terms of difference between the operator parts of perturbed and unperturbed subspaces. It is shown that a self-adjoint subspace is still self-adjoint under either relatively bounded perturbation with relative bound less than one or relatively compact perturbation or compact perturbation with a certain additional condition. By using these results, invariance of essential spectra of self-adjoint subspaces is proved under relatively compact and compact perturbations, separately. As a special case, finite rank perturbation is discussed. The results obtained in this paper generalize the corresponding results for self-adjoint operators to self-adjoint subspaces.

math.FA↗