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Register a new userDeterminant-free fermionic wave function using feed-forward neural networks
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We propose a general framework for finding the ground state of many-body fermionic systems by using feed-forward neural networks. The anticommutation relation for fermions is usually implemented to a variational wave function by the Slater determinant (or Pfaffian), which is a computational bottleneck because of the numerical cost of $O(N^3)$ for $N$ particles. We bypass this bottleneck by explicitly calculating the sign changes associated with particle exchanges in real space and using fully connected neural networks for optimizing the rest parts of the wave function. This reduces the computational cost to $O(N^2)$ or less. We show that the accuracy of the approximation can be improved by optimizing the variance of the energy simultaneously with the energy itself. We also find that a reweighting method in Monte Carlo sampling can stabilize the calculation. These improvements can be applied to other approaches based on variational Monte Carlo methods. Moreover, we show that the accuracy can be further improved by using the symmetry of the system, the representative states, and an additional neural network implementing a generalized Gutzwiller-Jastrow factor. We demonstrate the efficiency of the method by applying it to a two-dimensional Hubbard model.
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Deep neural networks have been widely applied as an effective approach to handle complex and practical problems. However, one of the most fundamental open problems is the lack of formal methods to analyze the safety of their behaviors. To address this challenge, we propose a parallelizable technique to compute exact reachable sets of a neural network to an input set. Our method currently focuses on feed-forward neural networks with ReLU activation functions. One of the primary challenges for polytope-based approaches is identifying the intersection between intermediate polytopes and hyperplanes from neurons. In this regard, we present a new approach to construct the polytopes with the face lattice, a complete combinatorial structure. The correctness and performance of our methodology are evaluated by verifying the safety of ACAS Xu networks and other benchmarks. Compared to state-of-the-art methods such as Reluplex, Marabou, and NNV, our approach exhibits a significantly higher efficiency. Additionally, our approach is capable of constructing the complete input set given an output set, so that any input that leads to safety violation can be tracked.
Gauge symmetries play a key role in physics appearing in areas such as quantum field theories of the fundamental particles and emergent degrees of freedom in quantum materials. Motivated by the desire to efficiently simulate many-body quantum systems with exact local gauge invariance, gauge equivariant neural-network quantum states are introduced, which exactly satisfy the local Hilbert space constraints necessary for the description of quantum lattice gauge theory with Zd gauge group on different geometries. Focusing on the special case of Z2 gauge group on a periodically identified square lattice, the equivariant architecture is analytically shown to contain the loop-gas solution as a special case. Gauge equivariant neural-network quantum states are used in combination with variational quantum Monte Carlo to obtain compact descriptions of the ground state wavefunction for the Z2 theory away from the exactly solvable limit, and to demonstrate the confining/deconfining phase transition of the Wilson loop order parameter.
Gauge invariance plays a crucial role in quantum mechanics from condensed matter physics to high energy physics. We develop an approach to constructing gauge invariant autoregressive neural networks for quantum lattice models. These networks can be efficiently sampled and explicitly obey gauge symmetries. We variationally optimize our gauge invariant autoregressive neural networks for ground states as well as real-time dynamics for a variety of models. We exactly represent the ground and excited states of the 2D and 3D toric codes, and the X-cube fracton model. We simulate the dynamics of the quantum link model of $text{U(1)}$ lattice gauge theory, obtain the phase diagram for the 2D $mathbb{Z}_2$ gauge theory, determine the phase transition and the central charge of the $text{SU(2)}_3$ anyonic chain, and also compute the ground state energy of the $text{SU(2)}$ invariant Heisenberg spin chain. Our approach provides powerful tools for exploring condensed matter physics, high energy physics and quantum information science.
Pursuing fractionalized particles that do not bear properties of conventional measurable objects, exemplified by bare particles in the vacuum such as electrons and elementary excitations such as magnons, is a challenge in physics. Here we show that a machine-learning method for quantum many-body systems that has achieved state-of-the-art accuracy reveals the existence of a quantum spin liquid (QSL) phase in the region $0.49lesssim J_2/J_1lesssim0.54$ convincingly in spin-1/2 frustrated Heisenberg model with the nearest and next-nearest neighbor exchanges, $J_1$ and $J_2$, respectively, on the square lattice. This is achieved by combining with the cutting-edge computational schemes known as the correlation ratio and level spectroscopy methods to mitigate the finite-size effects. The quantitative one-to-one correspondence between the correlations in the ground state and the excitation spectra enables the reliable identification and estimation of the QSL and its nature. The spin excitation spectra containing both singlet and triplet gapless Dirac-like dispersions signal the emergence of gapless fractionalized spin-1/2 Dirac-type spinons in the distinctive QSL phase. Unexplored critical behavior with coexisting and dual power-law decays of N{e}el antiferromagnetic and dimer correlations is revealed. The power-law decay exponents of the two correlations differently vary with $J_2/J_1$ in the QSL phase and thus have different values except for a single point satisfying the symmetry of the two correlations. The isomorph of excitations with the cuprate $d$-wave superconductors implies a tight connection between the present QSL and superconductivity. This achievement demonstrates that the quantum-state representation using machine learning techniques, which had mostly been limited to benchmarks, is a promising tool for investigating grand challenges in quantum many-body physics.
We consider a monolayer of graphene under uniaxial, tensile strain and simulate Bloch oscillations for different electric field orientations parallel to the plane of the monolayer using several values of the components of the uniform strain tensor, but keeping the Poisson ratio in the range of observable values. We analyze the trajectories of the charge carriers with different initial conditions using an artificial neural network, trained to classify the simulated signals according to the strain applied to the membrane. When the electric field is oriented either along the Zig-Zag or the Armchair edges, our approach successfully classifies the independent component of the uniform strain tensor with up to 90% of accuracy and an error of $pm1%$ in the predicted value. For an arbitrary orientation of the field, the classification is made over the strain tensor component and the Poisson ratio simultaneously, obtaining up to 97% of accuracy with an error that goes from $pm5%$ to $pm10%$ in the strain tensor component and an error from $pm12.5%$ to $pm25%$ in the Poisson ratio.
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