Related papers: Sample-based quantum diagonalization as parallel f…
A symplectic pseudospectral time-domain (SPSTD) scheme is developed to solve Schrodinger equation. Instead of spatial finite differences in conventional finite-difference time-domain (FDTD) method, the fast Fourier transform is used to…
In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNOCC) method within the automatic differentiation framework of the PySCFAD package. The implementation is comprehensively tuned for…
Simulation of quantum many-body systems is a promising application of quantum computers. However, implementing the time-evolution operator as a quantum circuit efficiently on near-term devices with limited resources is challenging. Standard…
This paper introduces a novel deep-learning-based approach for numerical simulation of a time-evolving Schr\"odinger equation inspired by stochastic mechanics and generative diffusion models. Unlike existing approaches, which exhibit…
The Schr\"odingerisation method combined with the autonomozation technique in \cite{cjL23} converts general non-autonomous linear differential equations with non-unitary dynamics into systems of autonomous Schr\"odinger-type equations, via…
This paper is concerned with a 1D Schr\"odinger scattering problem involving both oscillatory and evanescent regimes, separated by jump discontinuities in the potential function, to avoid "turning points". We derive a non-overlapping domain…
Vision tokenizers have gained a lot of attraction due to their scalability and compactness; previous works depend on old-school GAN-based hyperparameters, biased comparisons, and a lack of comprehensive analysis of the scaling behaviours.…
In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices. In spite of the success of variational hybrid…
We propose an alternative method to generate samples of a spatially correlated random field with applications to large-scale problems for forward propagation of uncertainty. A classical approach for generating these samples is the…
A class of high-order canonical symplectic structure-preserving geometric algorithms are developed for high-quality simulations of the quantized Dirac-Maxwell theory based strong-field quantum electrodynamics (SFQED) and relativistic…
We propose a hybrid quantum-classical algorithm for solving the time-independent Schr\"odinger equation for atomic and molecular collisions. The algorithm is based on the $S$-matrix version of the Kohn variational principle, which computes…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
The Chemical Master Equation (CME) provides a highly accurate, yet extremely resource-intensive representation of a stochastic chemical reaction network and its kinetics due to the exponential scaling of its possible states with the number…
The Variational Quantum Linear Solver (VQLS), a hybrid quantum-classical algorithm for solving linear systems, faces a practical scalability bottleneck: the Linear Combination of Unitaries (LCU) decomposition requires O(L^2) circuit…
We consider a fully discretized numerical scheme for parabolic stochastic partial differential equations with multiplicative noise. Our abstract framework can be applied to formulate a non-iterative domain decomposition approach. Such…
A novel unified Hamiltonian approach is proposed to solve Maxwell-Schrodinger equation for modeling the interaction between classical electromagnetic (EM) fields and particles. Based on the Hamiltonian of electromagnetics and quantum…
Quantum computers have emerged as a promising platform to simulate the strong electron correlation that is crucial to catalysis and photochemistry. However, owing to the choice of a trial wave function employed in the popular hybrid…
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given…
We present a mean-field approach to simulating merging processes of two spherical collisionless stellar systems. This approach is realized with a self-consistent field (SCF) method in which the full spatial dependence of the density and…
In recent years, the Variational Quantum Eigensolver (VQE) has emerged as one of the most popular algorithms for solving the electronic structure problem on near-term quantum computers. The utility of VQE is often hindered by the…