相关论文: Automatic code generation enables nuclear gradient…

We describe the second version (v2.0.0) of the code ADG that automatically (1) generates all valid off-diagonal Bogoliubov many-body perturbation theory diagrams at play in particle-number projected Bogoliubov many-body perturbation theory…

Coded distributed computation has become common practice for performing gradient descent on large datasets to mitigate stragglers and other faults. This paper proposes a novel algorithm that encodes the partial derivatives themselves and…

Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques based on first principles, such as Density Functional…

This paper presents a nonperturbative treatment of strong-coupling induced effects in atom-field systems which cannot be seen in traditional perturbative treatments invoking compromising assumptions such as the Born-Markov, rotating wave or…

We introduce the Mixed-Integer Quadratically Constrained Quadratic Programming framework for the quantum compilation problem and apply it in the context of topological quantum computing. In this setting, quantum gates are realized by…

\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods…

We introduce a new variant of the complete active space second-order perturbation theory (CASPT2) method that performs similarly to multistate CASPT2 (MS-CASPT2) in regions of the potential energy surface where the electronic states are…

Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD trajectories to adequately sample configurational space. This…

There is an increasing convergence between biologically plausible computational models of inference and learning with local update rules and the global gradient-based optimization of neural network models employed in machine learning. One…

Collective modes emerge as the relevant degrees of freedom that govern low-energy excitations of atomic nuclei. These modes - rotations, pairing rotations, and vibrations - are separated in energy from non-collective excitations, making it…

Trapped atomic ion qubits or effective spins are a powerful quantum platform for quantum computation and simulation, featuring densely connected and efficiently programmable interactions between the spins. While native interactions between…

We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

The probability of non-radiative transitions in photochemical dynamics is determined by the derivative couplings, the couplings between different electronic states through the nuclear degrees of freedom. Efficient and accurate evaluation of…

Tasks like code generation and semantic parsing require mapping unstructured (or partially structured) inputs to well-formed, executable outputs. We introduce abstract syntax networks, a modeling framework for these problems. The outputs…

Shortening quantum circuits is crucial to reducing the destructive effect of environmental decoherence and enabling useful algorithms. Here, we demonstrate an improvement in such compilation tasks via a combination of using hybrid…

A multicomponent second-order M{\o}ller-Plesset perturbation theory (MP2) method is derived and implemented within the constrained nuclear-electronic orbital (CNEO) framework from a multicomponent generalization of the Hylleraas functional.…

The development of quantum codes with good error correction parameters and useful sets of transversal gates is a problem of major interest in quantum error-correction. Abundant prior works have studied transversal gates which are restricted…

Spin qubits in quantum dots are a compelling platform for fault-tolerant quantum computing due to the potential to fabricate dense two-dimensional arrays with nearest neighbour couplings, a requirement to implement the surface code.…

We solve $\mathcal{N}=1$ supersymmetric $A_{2}$ type $U(N)\times U(N)$ matrix models obtained by deforming $\mathcal{N}=2$ with symmetric tree level superpotentials of any degree exactly in the planar limit. These theories can be…