arXiv subjects

Xubo Wang

Publications and source records attributed to Xubo Wang.

11 recordsLinked to original sources

arXiv2026

Limit on the nuclear Schiff moment of europium-153

The Schiff moment of a nucleus is a symmetry-violating nuclear moment that indicates new physics beyond the Standard Model. We place the limit, $|\mathscr{S}({}^{153}$Eu)$| < 1.7 \times 10^{-8}$ $e\,$fm$^3$ (95\% confidence), on the Schiff moment of the $^{153}$Eu nucleus, using nuclear spin resonances in two ensembles of oppositely-polarized $^{153}$Eu$^{3+}$ ions in a Y${}_2$SiO${}_5$ crystal. This measurement using octupolar nuclei in a mm-scale crystal constrains new physics at the TeV energy-scale.

physics.atom-ph↗

arXiv2026

Relativistic Exact-Two-Component Core-Valence-Separated Algebraic Diagrammatic Construction Theory For Near L-edge X-ray Absorption Spectra

We present an efficient implementation of the second-order two-component relativistic core-valence-separated algebraic diagrammatic construction method (CVS-ADC(2)) for core-excitation calculations. The approach employs state-averaged frozen natural spinors (SA-FNS) to reduce the number of floating-point operations, together with the Cholesky decomposition (CD) technique, which lowers the storage requirements associated with two-electron integrals. These reductions make the method particularly well-suited for systems containing heavy elements. Systematic benchmarking against four-component reference calculations confirms the reliability and robustness of the two-component (X2CMP/X2CAMF)-based framework. The close agreement with canonical results further demonstrates that the SA-FNS-based CVS-ADC(2) approach achieves comparable accuracy at only a fraction of the computational cost. Moreover, benchmark studies of L$_{2,3}$-edge spectra for 3$d$ transition-metal compounds demonstrate that CVS-ADC(2) serves as a computationally efficient and reliable alternative to the non-Hermitian EOM-CC method for reproducing experimental spectra. Finally, calculations on a ruthenium complex illustrate the method's applicability to relativistic studies of medium-sized molecular systems.

physics.chem-ph↗

arXiv2026

Efficient Implementation of Relativistic Coupled Cluster Linear Response Theory in Combination with Perturbation Sensitive Natural Spinors and Cholesky Decomposition Treatment of Two-electron Integrals

We present an efficient implementation of the low-cost linear-response coupled-cluster singles and doubles (LR-CCSD) method for computing static and frequency-dependent polarizabilities in systems with significant relativistic and electron-correlation effects. The implementation combines X2C-based Hamiltonians (X2CAMF and X2CMP), perturbation-sensitive natural spinors (FNS++), and Cholesky decomposition (CD)- based treatment of two-electron integrals to reduce both the computational and memory demands of relativistic LR-CCSD calculations. Benchmark calculations reveal that X2CMP exhibits more robust behavior than X2CAMF in the presence of highly augmented basis sets. The proposed FNS++CD-X2CMP-LR-CCSD approach reproduces four-component reference values with excellent accuracy across a diverse set of atomic and molecular systems. Additionally, different strategies for constructing the FNS++ basis were assessed, and the averaged-density approach was found to offer a favorable balance between accuracy and computational cost. Across the benchmark systems considered in this work, approximately 70\% of the virtual spinor space can be removed with the FNS++ approach. The present implementation enables accurate and scalable relativistic response calculations for large molecular systems, as demonstrated by the computation of the static and dynamic polarizabilities of uranium hexafluoride using a triple-zeta basis comprising more than 1,400 basis functions.

physics.chem-ph↗

arXiv2026

The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project

Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major advances since the previous overview in 2020, covering new modules and methodology, infrastructure changes, and performance benchmarks.

physics.chem-ph↗

arXiv2026

Relativistic Complete Active Space Self-consistent-Field Method with a Hierarchy of Exact Two-Component Hamiltonians

The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, hereby establishing a hierarchy of X2C schemes with systematic improvement for the treatments of relativistic two-electron contributions. Using benchmark X2C complete active space self-consistent-field (CASSCF) calculations for zero-field splittings in chalcogen diatomics, the contributions of two-electron spin-orbit coupling, electron spin-spin coupling, and quantum electrodynamics are carefully analyzed. The capability of the new Cholesky decomposition-based implementation for relativistic two-component CASSCF method using super-configuration-interaction algorithms is further demonstrated with calculations for the low-lying electronic states of neodymium aqua-ions with up to the second coordination shells.

physics.chem-ph↗

arXiv2025

Reduced-cost Relativistic Equation-of-Motion Coupled Cluster Method based on Frozen Natural Spinors: A State-Specific Approach

We present the theoretical framework, implementation, and benchmark results for a reduced-cost relativistic equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method based on state-specific frozen natural spinors (SS-FNS). In this approach, the state-specific frozen natural spinors are derived from the second-order algebraic diagrammatic construction (ADC(2)) method, providing a compact virtual space for excited-state calculations. The excitation energies computed with the SS-FNS-EE-EOM-CCSD method exhibit smooth convergence with respect to the truncation threshold and demonstrate significant improvements over those obtained using the conventional MP2-based FNS approach. We have implemented the relativistic SS-FNS-EE-EOM-CCSD method using both the four-component Dirac-Coulomb and the exact two-component atomic mean-field (X2CAMF) Hamiltonians to compute excitation energies and transition properties. The X2CAMF-based relativistic EOM-CCSD method emerges as a promising approach for large-scale excited-state calculations, achieving excellent agreement with the standard relativistic EOM-CCSD method based on the untruncated canonical spinor basis, but at a significantly reduced computational cost.

physics.chem-ph↗

arXiv2025

Relativistic Two-Electron Contributions within Exact Two-Component Theory

The development of relativistic exact two-component (X2C) theory is briefly reviewed, with an emphasis on cost-effective treatments of relativistic two-electron contributions by means of model potential (MP) techniques and closely related atomic mean-field (AMF) approaches. The correct MP or AMF contribution to the electronic energy is elucidated. The performance of one-center approximations to relativistic two-electron contributions is carefully assessed using benchmark calculations of molecular properties.

physics.chem-ph↗

arXiv2025

Frozen natural spinors for Cholesky decomposition based two-component relativistic coupled cluster method

We present an efficient and cost-effective implementation for the exact two-component atomic mean field (X2CAMF) based coupled cluster (CC) method, which integrates frozen natural spinors (FNS) and the Cholesky decomposition (CD) technique. The use of CD approximation greatly reduces the storage requirement of the calculation without any significant reduction in accuracy. Compared to four-component methods, the FNS and CD-based X2CAMF-CC approach gives similar accuracy as that of the canonical four-component relativistic coupled cluster method at a fraction of the cost. The efficiency of the method is demonstrated by the calculation of a medium-sized uranium complex involving the correlation of over 1000 virtual spinors.

physics.chem-ph↗

arXiv2023

Relativistic semistochastic heat-bath configuration interaction

In this work we present the extension of semistochastic heat-bath configuration interaction (SHCI) to work with any two-component and four-component Hamiltonian. Vertical detachment energy (VDE) of AuH_2^- and zero-field splitting (ZFS) of NpO2 2+ are calculated by correlating more than 100 spinors in both cases. This work demonstrates the capability of SHCI to treat problems where both relativistic effect and electron correlation are important.

physics.chem-ph↗

arXiv2020

Graph3S: A Simple, Speedy and Scalable Distributed Graph Processing System

Graph is a ubiquitous structure in many domains. The rapidly increasing data volume calls for efficient and scalable graph data processing. In recent years, designing distributed graph processing systems has been an increasingly important area to fulfil the demands of processing big graphs in a distributed environment. Though a variety of distributed graph processing systems have been developed, very little attention has been paid to achieving a good combinational system performance in terms of usage simplicity, efficiency and scalability. To contribute to the study of distributed graph processing system, this work tries to fill this gap by designing a simple, speedy and scalable system. Our observation is that enforcing the communication flexibility of a system leads to the gains of both system efficiency and scalability as well as simple usage. We realize our idea in a system Graph3S and conduct extensive experiments with diverse algorithms over big graphs from different domains to test its performance. The results show that, besides simple usage, our system has outstanding performance over various graph algorithms and can even reach up to two orders of magnitude speedup over existing in-memory systems when applying to some algorithms. Also, its scalability is competitive to disk-based systems and even better when less machines are used.

cs.DC↗

arXiv2019

On-demand contact line pinning during droplet evaporation

Depending on the contact line motion, colloid-rich drolets evaporation can leave a ring-like or a spot-like residue. Herein, we determine this outcome by controlling the contact line motion using coplanar direct current electrowetting-on-dielectrics (DC-EWOD). Combined with theoretical calculations of the droplet shape and its evaporation rate, the time-dependent actuation voltage is first derived from experiments and simulations. Thanks to the additional control over the contact angle, the contact line can be maintained in pinned state even on surfaces that exhibit little contact angle hysteresis such as homogenous flat Teflon coatings. In the absence of EWOD control, polystyrene particles and Escherichia coli suspended in the droplet formed a dot-like pattern at the center of the initial contact, whereas application of the mechanism resulted in ring-like patterns of a controllable radius. Unlike chemically or structurally patterned substrates, the contact line could recover its mobility at any preset time before reaching the control limit, which is useful to accurately and consistently fabricate self-assembled nanostructures of desired patterns on different surfaces.

physics.flu-dyn↗