Related papers: Constructing A Small Strain Potential for Multi-Sc…
Predicting properties of complex, large-scale quantum systems is essential for developing quantum technologies. We present an efficient method for constructing an approximate classical description of a quantum state using very few…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
A new formulation of potential scattering in quantum mechanics is developed using a close structural analogy between partial waves and the classical dynamics of many non-interacting fields. Using a canonical formalism we find non-linear…
Variational quantum circuits are increasingly studied as continuous-function approximators, but quantum regression remains difficult to train when global losses, finite-shot stochasticity, and circuit-depth growth combine to produce weak or…
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electrostatic potential representing the environment. This potential…
We provide a detailed comparison between the dynamics of high-temperature spatiotemporal correlation functions in quantum and classical spin models. In the quantum case, our large-scale numerics are based on the concept of quantum…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited…
The transport of ultra-cold atoms in magneto-optical potentials provides a clean setting in which to investigate the distinct predictions of classical versus quantum dynamics for a system with coupled degrees of freedom. In this system,…
Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure…
We recently proposed a method coupling quantum mechanics (QM) methods and molecular density functional theory (MDFT) to describe mixed quantum-classical systems [J. Chem. Phys. 161, 014113 (2024)]. This approach is particularly appropriate…
Consistent dynamics which couples classical and quantum degrees of freedom exists, provided it is stochastic. This dynamics is linear in the hybrid state, completely positive and trace preserving. One application of this is to study the…
This manuscript explores a variational quantum formulation for nonlinear elasticity problems arising from hyperelastic material models, targeting near term noisy intermediate scale quantum (NISQ) devices. The approach leverages the…
Quantum to classical crossover is a fundamental question in dynamics of quantum many-body systems. In frustrated magnets, for example, it is highly non-trivial to describe the crossover from the classical spin liquid with a…
We derive the semiclassical WKB quantization condition for obtaining the energy band edges of periodic potentials. The derivation is based on an approach which is much simpler than the usual method of interpolating with linear potentials in…
We develop a semiclassical framework for studying quantum particles constrained to curved surfaces using the momentous quantum mechanics formalism, which extends classical phase-space to include quantum fluctuation variables (moments). In a…
Our theoretical examination of second and third harmonic generation from metal-based nanostructures predicts that nonlocal and quantum tunneling phenomena can significantly exceed expectations based solely on local, classical…
A recently introduced effective quantum potential theory is studied in a low momentum region of phase space. This low momentum approximation is used to show that the new effective quantum potential induces a space-dependent mass and a…
Increasingly deeper integration of HPC resources and QPUs unveils new challenges in computer architecture and engineering. As a consequence, dependability arises again as a concern encompassing resilience, reproducibility and security. The…
Structure-based virtual screening must address a combinatorial explosion arising from up to 10^60 drug-like molecules, multiple conformations of proteins and ligands, and all possible spatial translations and rotations of ligands within the…