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1. 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)

   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.
2. Improved Merlin–Arthur Protocols for Central Problems in Fine-Grained Complexity

   https://doi.org/10.1007/s00453-023-01102-6  

   Akmal, Shyan ; Chen, Lijie ; Jin, Ce ; Raj, Malvika ; Williams, Ryan ( February 2023 , Algorithmica)

   In a Merlin–Arthur proof system, the proof verifier (Arthur) accepts valid proofs (from Merlin) with probability 1, and rejects invalid proofs with probability arbitrarily close to 1. The running time of such a system is defined to be the length of Merlin’s proof plus the running time of Arthur. We provide new Merlin–Arthur proof systems for some key problems in fine-grained complexity. In several cases our proof systems have optimal running time. Our main results include:

   Certifying that a list ofnintegers has no 3-SUM solution can be done in Merlin–Arthur time$$\tilde{O}(n)$$$\tilde{O}\left(n\right)$. Previously, Carmosino et al. [ITCS 2016] showed that the problem has a nondeterministic algorithm running in$$\tilde{O}(n^{1.5})$$$\tilde{O}\left(n^{1.5}\right)$time (that is, there is a proof system with proofs of length$$\tilde{O}(n^{1.5})$$$\tilde{O}\left(n^{1.5}\right)$and a deterministic verifier running in$$\tilde{O}(n^{1.5})$$$\tilde{O}\left(n^{1.5}\right)$time).

   Counting the number ofk-cliques with total edge weight equal to zero in ann-node graph can be done in Merlin–Arthur time$${\tilde{O}}(n^{\lceil k/2\rceil })$$$\tilde{O}\left(n^{\lceil k/2\rceil }\right)$(where$$k\ge 3$$$k\ge 3$). For oddk, this bound can be further improved for sparse graphs: for example, counting the number of zero-weight triangles in anm-edge graph can be done in Merlin–Arthur time$${\tilde{O}}(m)$$$\tilde{O}\left(m\right)$. Previous Merlin–Arthur protocols by Williams [CCC’16] and Björklund and Kaski [PODC’16] could only countk-cliques in unweighted graphs, and had worse running times for smallk.

   Computing the All-Pairsmore »Shortest Distances matrix for ann-node graph can be done in Merlin–Arthur time$$\tilde{O}(n^2)$$$\tilde{O}\left(n^2\right)$. Note this is optimal, as the matrix can have$$\Omega (n^2)$$$\Omega \left(n^2\right)$nonzero entries in general. Previously, Carmosino et al. [ITCS 2016] showed that this problem has an$$\tilde{O}(n^{2.94})$$$\tilde{O}\left(n^{2.94}\right)$nondeterministic time algorithm.

   Certifying that ann-variablek-CNF is unsatisfiable can be done in Merlin–Arthur time$$2^{n/2 - n/O(k)}$$$2^{n/2-n/O\left(k\right)}$. We also observe an algebrization barrier for the previous$$2^{n/2}\cdot \textrm{poly}(n)$$$2^{n/2}·\text{poly}\left(n\right)$-time Merlin–Arthur protocol of R. Williams [CCC’16] for$$\#$$$\#$SAT: in particular, his protocol algebrizes, and we observe there is no algebrizing protocol fork-UNSAT running in$$2^{n/2}/n^{\omega (1)}$$$2^{n/2}/n^{\omega \left(1\right)}$time. Therefore we have to exploit non-algebrizing properties to obtain our new protocol.

   Certifying a Quantified Boolean Formula is true can be done in Merlin–Arthur time$$2^{4n/5}\cdot \textrm{poly}(n)$$$2^{4n/5}·\text{poly}\left(n\right)$. Previously, the only nontrivial result known along these lines was an Arthur–Merlin–Arthur protocol (where Merlin’s proof depends on some of Arthur’s coins) running in$$2^{2n/3}\cdot \textrm{poly}(n)$$$2^{2n/3}·\text{poly}\left(n\right)$time.

   Due to the centrality of these problems in fine-grained complexity, our results have consequences for many other problems of interest. For example, our work implies that certifying there is no Subset Sum solution tonintegers can be done in Merlin–Arthur time$$2^{n/3}\cdot \textrm{poly}(n)$$$2^{n/3}·\text{poly}\left(n\right)$, improving on the previous best protocol by Nederlof [IPL 2017] which took$$2^{0.49991n}\cdot \textrm{poly}(n)$$$2^{0.49991n}·\text{poly}\left(n\right)$time.

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3. Approximate Unitary t-Designs by Short Random Quantum Circuits Using Nearest-Neighbor and Long-Range Gates

   https://doi.org/10.1007/s00220-023-04675-z  

   Harrow, Aram W. ; Mehraban, Saeed ( May 2023 , Communications in Mathematical Physics)

   We prove that$${{\,\textrm{poly}\,}}(t) \cdot n^{1/D}$$$\text{poly}\left(t\right)·n^{1/D}$-depth local random quantum circuits with two qudit nearest-neighbor gates on aD-dimensional lattice withnqudits are approximatet-designs in various measures. These include the “monomial” measure, meaning that the monomials of a random circuit from this family have expectation close to the value that would result from the Haar measure. Previously, the best bound was$${{\,\textrm{poly}\,}}(t)\cdot n$$$\text{poly}\left(t\right)·n$due to Brandão–Harrow–Horodecki (Commun Math Phys 346(2):397–434, 2016) for$$D=1$$$D=1$. We also improve the “scrambling” and “decoupling” bounds for spatially local random circuits due to Brown and Fawzi (Scrambling speed of random quantum circuits, 2012). One consequence of our result is that assuming the polynomial hierarchy ($${{\,\mathrm{\textsf{PH}}\,}}$$$\mathrm{PH}$) is infinite and that certain counting problems are$$\#{\textsf{P}}$$$\#P$-hard “on average”, sampling within total variation distance from these circuits is hard for classical computers. Previously, exact sampling from the outputs of even constant-depth quantum circuits was known to be hard for classical computers under these assumptions. However the standard strategy for extending this hardness result to approximate sampling requires the quantum circuits to have a property called “anti-concentration”, meaning roughly that the output has near-maximal entropy. Unitary 2-designs have the desired anti-concentration property. Our result improves the required depth for this level of anti-concentration from linear depthmore »to a sub-linear value, depending on the geometry of the interactions. This is relevant to a recent experiment by the Google Quantum AI group to perform such a sampling task with 53 qubits on a two-dimensional lattice (Arute in Nature 574(7779):505–510, 2019; Boixo et al. in Nate Phys 14(6):595–600, 2018) (and related experiments by USTC), and confirms their conjecture that$$O(\sqrt{n})$$$O\left(\sqrt{n}\right)$depth suffices for anti-concentration. The proof is based on a previous construction oft-designs by Brandão et al. (2016), an analysis of how approximate designs behave under composition, and an extension of the quasi-orthogonality of permutation operators developed by Brandão et al. (2016). Different versions of the approximate design condition correspond to different norms, and part of our contribution is to introduce the norm corresponding to anti-concentration and to establish equivalence between these various norms for low-depth circuits. For random circuits with long-range gates, we use different methods to show that anti-concentration happens at circuit size$$O(n\ln ^2 n)$$$O\left(n{ln}^{2}n\right)$corresponding to depth$$O(\ln ^3 n)$$$O\left({ln}^{3}n\right)$. We also show a lower bound of$$\Omega (n \ln n)$$$\Omega (nlnn)$for the size of such circuit in this case. We also prove that anti-concentration is possible in depth$$O(\ln n \ln \ln n)$$$O(lnnlnlnn)$(size$$O(n \ln n \ln \ln n)$$$O(nlnnlnlnn)$) using a different model.

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4. Evidence of a liquid–liquid phase transition in H$$_2$$O and D$$_2$$O from path-integral molecular dynamics simulations

   https://doi.org/10.1038/s41598-022-09525-x  

   Eltareb, Ali ; Lopez, Gustavo E. ; Giovambattista, Nicolas ( April 2022 , Scientific Reports)

   We perform path-integral molecular dynamics (PIMD), ring-polymer MD (RPMD), and classical MD simulations of H$$_2$$${}_2$O and D$$_2$$${}_2$O using the q-TIP4P/F water model over a wide range of temperatures and pressures. The density$$\rho (T)$$$\rho \left(T\right)$, isothermal compressibility$$\kappa _T(T)$$${\kappa }_T\left(T\right)$, and self-diffusion coefficientsD(T) of H$$_2$$${}_2$O and D$$_2$$${}_2$O are in excellent agreement with available experimental data; the isobaric heat capacity$$C_P(T)$$$C_P\left(T\right)$obtained from PIMD and MD simulations agree qualitatively well with the experiments. Some of these thermodynamic properties exhibit anomalous maxima upon isobaric cooling, consistent with recent experiments and with the possibility that H$$_2$$${}_2$O and D$$_2$$${}_2$O exhibit a liquid-liquid critical point (LLCP) at low temperatures and positive pressures. The data from PIMD/MD for H$$_2$$${}_2$O and D$$_2$$${}_2$O can be fitted remarkably well using the Two-State-Equation-of-State (TSEOS). Using the TSEOS, we estimate that the LLCP for q-TIP4P/F H$$_2$$${}_2$O, from PIMD simulations, is located at$$P_c = 167 \pm 9$$$P_c=167\pm 9$ MPa,$$T_c = 159 \pm 6$$$T_c=159\pm 6$ K, and$$\rho _c = 1.02 \pm 0.01$$${\rho }_c=1.02\pm 0.01$ g/cm$$^3$$${}^3$. Isotope substitution effects are important; the LLCP location in q-TIP4P/F D$$_2$$${}_2$O is estimated to be$$P_c = 176 \pm 4$$$P_c=176\pm 4$ MPa,$$T_c = 177 \pm 2$$$T_c=177\pm 2$ K, and$$\rho _c = 1.13 \pm 0.01$$${\rho }_c=1.13\pm 0.01$ g/cm$$^3$$${}^3$. Interestingly, for the water model studied, differences in the LLCP location from PIMD and MD simulations suggest that nuclear quantum effectsmore »(i.e., atoms delocalization) play an important role in the thermodynamics of water around the LLCP (from the MD simulations of q-TIP4P/F water,$$P_c = 203 \pm 4$$$P_c=203\pm 4$ MPa,$$T_c = 175 \pm 2$$$T_c=175\pm 2$ K, and$$\rho _c = 1.03 \pm 0.01$$${\rho }_c=1.03\pm 0.01$ g/cm$$^3$$${}^3$). Overall, our results strongly support the LLPT scenario to explain water anomalous behavior, independently of the fundamental differences between classical MD and PIMD techniques. The reported values of$$T_c$$$T_c$for D$$_2$$${}_2$O and, particularly, H$$_2$$${}_2$O suggest that improved water models are needed for the study of supercooled water.

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5. Stochastic dual dynamic programming for multistage stochastic mixed-integer nonlinear optimization

   https://doi.org/10.1007/s10107-022-01875-8  

   Zhang, Shixuan ; Sun, Xu Andy ( August 2022 , Mathematical Programming)

   In this paper, we study multistage stochastic mixed-integer nonlinear programs (MS-MINLP). This general class of problems encompasses, as important special cases, multistage stochastic convex optimization withnon-Lipschitzianvalue functions and multistage stochastic mixed-integer linear optimization. We develop stochastic dual dynamic programming (SDDP) type algorithms with nested decomposition, deterministic sampling, and stochastic sampling. The key ingredient is a new type of cuts based on generalized conjugacy. Several interesting classes of MS-MINLP are identified, where the new algorithms are guaranteed to obtain the global optimum without the assumption of complete recourse. This significantly generalizes the classic SDDP algorithms. We also characterize the iteration complexity of the proposed algorithms. In particular, for a$$(T+1)$$$(T+1)$-stage stochastic MINLP satisfyingL-exact Lipschitz regularization withd-dimensional state spaces, to obtain an$$\varepsilon $$$\epsilon$-optimal root node solution, we prove that the number of iterations of the proposed deterministic sampling algorithm is upper bounded by$${\mathcal {O}}((\frac{2LT}{\varepsilon })^d)$$$O\left({\left(\frac{2LT}{\epsilon }\right)}^d\right)$, and is lower bounded by$${\mathcal {O}}((\frac{LT}{4\varepsilon })^d)$$$O\left({\left(\frac{\mathrm{LT}}{4\epsilon }\right)}^d\right)$for the general case or by$${\mathcal {O}}((\frac{LT}{8\varepsilon })^{d/2-1})$$$O\left({\left(\frac{\mathrm{LT}}{8\epsilon }\right)}^{d/2-1}\right)$for the convex case. This shows that the obtained complexity bounds are rather sharp. It also reveals that the iteration complexity dependspolynomiallyon the number of stages. We further show that the iteration complexity dependslinearlyonT, if all the state spaces are finite sets, or ifmore »we seek a$$(T\varepsilon )$$$\left(T\epsilon \right)$-optimal solution when the state spaces are infinite sets, i.e. allowing the optimality gap to scale withT. To the best of our knowledge, this is the first work that reports global optimization algorithms as well as iteration complexity results for solving such a large class of multistage stochastic programs. The iteration complexity study resolves a conjecture by the late Prof. Shabbir Ahmed in the general setting of multistage stochastic mixed-integer optimization.

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