Related papers: Sample-based quantum diagonalization as parallel f…
Quantum subspace diagonalization (QSD) methods are quantum-classical hybrid methods, commonly used to find ground and excited state energies by projecting the Hamiltonian to a smaller subspace. In applying these, the choice of subspace…
We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it…
We provide a systematic evaluation of the sample-based quantum diagonalization (SQD) method for electronic structure based on the W4-11 thermochemistry dataset, comprising 124 total atomization, 83 bond dissociation, 20 isomerization, 505…
Diazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes, key intermediates in chemical biology and materials science. However, computationally modeling their reaction pathways remains…
We introduce hybrid sequential quantum computing (HSQC), a paradigm for combinatorial optimization that systematically integrates classical and quantum methods within a structured, stage-wise workflow. HSQC may involve an arbitrary sequence…
We demonstrate that the Vlasov equation describing collisionless self-gravitating matter may be solved with the so-called Schr\"odinger method (ScM). With the ScM, one solves the Schr\"odinger-Poisson system of equations for a complex wave…
The Schr\"odinger equation in the presence of an external electromagnetic field is an important problem in computational quantum mechanics. It also provides a nice example of a differential equation whose flow can be split with benefit into…
Gradient-based optimizers have been proposed for training variational quantum circuits in settings such as quantum neural networks (QNNs). The task of gradient estimation, however, has proven to be challenging, primarily due to distinctive…
We describe a parallel algorithm for solving the time-independent 3d Schrodinger equation using the finite difference time domain (FDTD) method. We introduce an optimized parallelization scheme that reduces communication overhead between…
Hybrid classical-quantum algorithms aim at variationally solving optimisation problems, using a feedback loop between a classical computer and a quantum co-processor, while benefitting from quantum resources. Here we present experiments…
A covariant non-local extention if the stationary Schr\"odinger equation is presented and it's solution in terms of Heisenbergs's matrix quantum mechanics is proposed. For the special case of the Riesz fractional derivative, the calculation…
This paper describes a general formalism for obtaining localized solutions to a class of problems in mathematical physics, which can be recast as variational optimization problems. This class includes the important cases of Schr\"odinger's…
There has been recent interest in the relaxational modes of small-scale fully connected systems of aligning self-propelled particles (Spera et al., Phys. Rev. Lett. {\bf 132}: 078301 (2024)). We revisit the classical connection between…
We propose a method to sample stationary properties of solutions of stochastic differential equations, which is accurate and efficient if there are rarely visited regions or rare transitions between distinct regions of the state space. The…
Quantum Krylov subspace diagonalization (QKSD) is an emerging method used in place of quantum phase estimation in the early fault-tolerant era, where limited quantum circuit depth is available. In contrast to the classical Krylov subspace…
Using a new state-dependent, $\lambda$-deformable, linear functional operator, ${\cal Q}_{\psi}^{\lambda}$, which presents a natural $C^{\infty}$ deformation of quantization, we obtain a uniquely selected non--linear, integro--differential…
The semiclassical Schr\"{o}dinger equation with multiscale and random potentials often appears when studying electron dynamics in heterogeneous quantum systems. As time evolves, the wavefunction develops high-frequency oscillations in both…
The time-dependent Schr\"odinger equation (TDSE) in real space is fundamental to understanding the dynamics of many-electron quantum systems, with applications ranging from quantum chemistry to condensed matter physics and materials…
A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force field is presented. The resulting MCSCF/FQ approach is…
We present a hardware-efficient optimization scheme for quantum chemistry calculations, utilizing the Sampled Quantum Diagonalization (SQD) method. Our algorithm, optimized SQD (SQDOpt), combines the classical Davidson method technique with…