相关论文: Self-Consistent and Environment-Dependent Hamilton…

To increase the scientific output of particle physics experiments, upgrades are underway at all major accelerator facilities to significantly improve the luminosity. Consequently, the solid-state detectors used in the experiments will…

We propose a high order numerical scheme for time-dependent first order Hamilton--Jacobi--Bellman equations. In particular we propose to combine a semi-Lagrangian scheme with a Central Weighted Non-Oscillatory reconstruction. We prove a…

We present a Multi-task Soft Actor-Critic (SAC) Reinforcement Learning framework designed for open-system quantum control across diverse Hamiltonians, which learns optimal pulse sequences while simultaneously discovering problem-specific…

We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…

Despite extensive research on magnetic skyrmions and antiskyrmions, a significant challenge remains in crafting nontrivial high-order skyrmionic textures with varying, or even tailor-made, topologies. We address this challenge, by focusing…

The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…

We present an adaptation of the so-called structural method \cite{CMM23} for Hamiltonian systems, and redesign the method for this specific context, which involves two coupled differential systems. Structural schemes decompose the problem…

We propose a (theoretical ;-) model for quantum computation where the result can be read out from the time average of the Hamiltonian dynamics of a 2-dimensional crystal on a cylinder. The Hamiltonian is a spatially local interaction among…

Quantum simulations of many-body systems offer novel methods for probing the dynamics of the Standard Model and its constituent gauge theories. Extracting low-energy predictions from such simulations rely on formulating…

We consider different Linear Combination of Unitaries (LCU) decompositions for molecular electronic structure Hamiltonians. Using these LCU decompositions for Hamiltonian simulation on a quantum computer, the main figure of merit is the…

We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…

Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…

Spin Hamiltonian engineering in solid-state systems plays a key role in a variety of applications ranging from quantum information processing and quantum simulations to novel studies of many-body physics. By analyzing the irreducible form…

Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…

Quantum dynamics simulations (QDSs) are one of the most highly anticipated applications of quantum computing. Quantum circuit depth for implementing Hamiltonian simulation algorithms is commonly time dependent so that long time dynamics…

We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have…

We construct the Hermitian Schr\"{o}dinger Hamiltonian of spin-less as well as the gauge-covariant Pauli Hamiltonian of spin one-half particles in a magnetic field that are confined to cylindrical and spherical surfaces. The approach does…

Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…

We model the quasicrystal-related structure CaCd$_6$, a bcc packing of icosahedral clusters containing tetrahedra which undergo orientational orderings at T<100 K. We use general schemes to evaluate an effective Hamltonian for…

Hamiltonian parameter estimation is crucial in condensed matter physics, but time and cost consuming in terms of resources used. With advances in observation techniques, high-resolution images with more detailed information are obtained,…