More Like this

1. An Ore-Type Condition for Hamiltonicity in Tough Graphs and the Extremal Examples

   https://doi.org/10.37236/12483  

   Sanka, Masahiro; Shan, Songling (January 2024, The Electronic Journal of Combinatorics)

   Let $$G$$ be a $$t$$-tough graph on $$n\ge 3$$ vertices for some $t>0$. It was shown by Bauer et al. in 1995 that if the minimum degree of $$G$$ is greater than $$\frac{n}{t+1}-1$$, then $$G$$ is hamiltonian. In terms of Ore-type hamiltonicity conditions, the problem was only studied when $$t$$ is between 1 and 2, and recently the second author proved a general result. The result states that if the degree sum of any two nonadjacent vertices of $$G$$ is greater than $$\frac{2n}{t+1}+t-2$$, then $$G$$ is hamiltonian. It was conjectured in the same paper that the $+t$ in the bound $$\frac{2n}{t+1}+t-2$$ can be removed. Here we confirm the conjecture. The result generalizes the result by Bauer, Broersma, van den Heuvel, and Veldman. Furthermore, we characterize all $$t$$-tough graphs $$G$$ on $$n\ge 3$$ vertices for which $$\sigma_2(G) = \frac{2n}{t+1}-2$$ but $$G$$ is non-hamiltonian. 

   more » « less
2. Relative Dynamics and Stability of Point Vortices on the Sphere

   Tomoki Ohsawa (December 2022, IEICE proceeding series)

   We exploit the SO(3)-symmetry of the Hamiltonian dynamics of N point vortices on the sphere to derive a Hamiltonian system for the relative dynamics of the vortices. The resulting system combined with the energy--Casimir method helps us prove the stability of the tetrahedron relative equilibria when all of their circulations have the same sign---a generalization of some existing results on tetrahedron relative equilibria of identical vortices. 

   more » « less
3. Low rank representations for quantum simulation of electronic structure

   https://doi.org/10.1038/s41534-021-00416-z  

   Motta, Mario; Ye, Erika; McClean, Jarrod R.; Li, Zhendong; Minnich, Austin J.; Babbush, Ryan; Chan, Garnet Kin-Lic (May 2021, npj Quantum Information)

   Abstract The quantum simulation of quantum chemistry is a promising application of quantum computers. However, forNmolecular orbitals, the$${\mathcal{O}}({N}^{4})$$ $O\left(N^4\right)$gate complexity of performing Hamiltonian and unitary Coupled Cluster Trotter steps makes simulation based on such primitives challenging. We substantially reduce the gate complexity of such primitives through a two-step low-rank factorization of the Hamiltonian and cluster operator, accompanied by truncation of small terms. Using truncations that incur errors below chemical accuracy allow one to perform Trotter steps of the arbitrary basis electronic structure Hamiltonian with$${\mathcal{O}}({N}^{3})$$ $O\left(N^3\right)$gate complexity in small simulations, which reduces to$${\mathcal{O}}({N}^{2})$$ $O\left(N^2\right)$gate complexity in the asymptotic regime; and unitary Coupled Cluster Trotter steps with$${\mathcal{O}}({N}^{3})$$ $O\left(N^3\right)$gate complexity as a function of increasing basis size for a given molecule. In the case of the Hamiltonian Trotter step, these circuits have$${\mathcal{O}}({N}^{2})$$ $O\left(N^2\right)$depth on a linearly connected array, an improvement over the$${\mathcal{O}}({N}^{3})$$ $O\left(N^3\right)$scaling assuming no truncation. As a practical example, we show that a chemically accurate Hamiltonian Trotter step for a 50 qubit molecular simulation can be carried out in the molecular orbital basis with as few as 4000 layers of parallel nearest-neighbor two-qubit gates, consisting of fewer than 10⁵non-Clifford rotations. We also apply our algorithm to iron–sulfur clusters relevant for elucidating the mode of action of metalloenzymes. 

   more » « less
4. Nearly tight Trotterization of interacting electrons

   https://doi.org/10.22331/q-2021-07-05-495  

   Su, Yuan; Huang, Hsin-Yuan; Campbell, Earl T. (July 2021, Quantum)

   null (Ed.)

   We consider simulating quantum systems on digital quantum computers. We show that the performance of quantum simulation can be improved by simultaneously exploiting commutativity of the target Hamiltonian, sparsity of interactions, and prior knowledge of the initial state. We achieve this using Trotterization for a class of interacting electrons that encompasses various physical systems, including the plane-wave-basis electronic structure and the Fermi-Hubbard model. We estimate the simulation error by taking the transition amplitude of nested commutators of the Hamiltonian terms within the η -electron manifold. We develop multiple techniques for bounding the transition amplitude and expectation of general fermionic operators, which may be of independent interest. We show that it suffices to use ( n 5 / 3 η 2 / 3 + n 4 / 3 η 2 / 3 ) n o ( 1 ) gates to simulate electronic structure in the plane-wave basis with n spin orbitals and η electrons, improving the best previous result in second quantization up to a negligible factor while outperforming the first-quantized simulation when n = η 2 − o ( 1 ) . We also obtain an improvement for simulating the Fermi-Hubbard model. We construct concrete examples for which our bounds are almost saturated, giving a nearly tight Trotterization of interacting electrons. 

   more » « less
5. Advancing nonadiabatic molecular dynamics simulations in solids with E(3) equivariant deep neural hamiltonians

   https://doi.org/10.1038/s41467-025-57328-1  

   Zhang, Changwei; Zhong, Yang; Tao, Zhi-Guo; Qin, Xinming; Shang, Honghui; Lan, Zhenggang; Prezhdo, Oleg V; Gong, Xin-Gao; Chu, Weibin; Xiang, Hongjun (December 2025, Nature Communications)

   Abstract Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N²AMD (Neural-Network Non-Adiabatic Molecular Dynamics), which employs an E(3)-equivariant deep neural Hamiltonian to boost the accuracy and efficiency of NAMD simulations. Distinct from conventional machine learning methods that predict key quantities in NAMD, N²AMD computes these quantities directly with a deep neural Hamiltonian, ensuring excellent accuracy, efficiency, and consistency. N²AMD not only achieves impressive efficiency in performing NAMD simulations at the hybrid functional level within the framework of the classical path approximation (CPA), but also demonstrates great potential in predicting non-adiabatic coupling vectors and suggests a method to go beyond CPA. Furthermore, N²AMD demonstrates excellent generalizability and enables seamless integration with advanced NAMD techniques and infrastructures. Taking several extensively investigated semiconductors as the prototypical system, we successfully simulate carrier recombination in both pristine and defective systems at large scales where conventional NAMD often significantly underestimates or even qualitatively incorrectly predicts lifetimes. This framework offers a reliable and efficient approach for conducting accurate NAMD simulations across various condensed materials. 

   more » « less