相关论文: A Correlation Method for Deriving UA Intra-Molecul…

We develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms in molecules and determine their…

Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…

We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the…

Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mixtures. The latter system is described as a one-component…

In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…

Controllable arrays of ions and ultra-cold atoms can simulate complex many-body phenomena and may provide insights into unsolved problems in modern science. To this end, experimentally feasible protocols for quantifying the buildup of…

Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…

We consider the general class of theories in which there is a new ultralight scalar field that mediates an equivalence principle violating, long-range force. In such a framework, the sun and the earth act as sources of the scalar field,…

We employ a lattice Boltzmann method to compute the acoustic radiation force produced by standing waves on a compressible object. Instead of simulating the fluid mechanics equations directly, the proposed method uses a lattice Boltzmann…

The classical and quantum dynamics in a high frequency field are found to be described by an effective time independent Hamiltonian. It is calculated in a systematic expansion in the inverse of the frequency ($\omega$) to order…

Quantum simulation is a rapidly advancing tool to gain insight into complex quantum states and their dynamics. Trapped ion systems have pioneered deterministic state preparation and comprehensive state characterization, operating on…

We derive expressions for the dynamical matrix of a crystalline solid with total potential energy described by an embedded-atom-method (EAM) potential. We make no assumptions regarding the number of atoms per unit cell. These equations can…

We present near-term quantum algorithms for auxiliary-field quantum Monte Carlo (AFQMC), viewed as imaginary-time projection for ground-state calculation as an ensemble of one-body propagators driven by stochastic fields $\Omega$. Starting…

We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a…

Out-of-time-ordered correlators (OTOCs) are a key observable in a wide range of interconnected fields including many-body physics, quantum information science, and quantum gravity. Measuring OTOCs using near-term quantum simulators will…

Amplitude-modulation atomic force microscopy (AM-AFM) measures nanoscale surface structures by detecting changes in the cantilever oscillation amplitude, contributing to materials research. AM-AFM can non-destructively observe fragile…

Existing beam contact formulations can be categorized in point contact models that consider a discrete contact force at the closest point of the beams, and line contact models that assume distributed contact forces. In this work, it will be…

We report a novel relation between rotation and magnetic field in a charged fluid system: there is naturally a magnetic field along the direction of fluid vorticity due to the currents associated with the swirling charges. This general…

We extend correlated sampling from classical auxiliary-field quantum Monte Carlo to the quantum-classical (QC-AFQMC) framework, enabling accurate nuclear force computations crucial for geometry optimization and reaction dynamics. Stochastic…

The quantitative interatomic force measurements open a new pathway to materials characterization, surface science, and chemistry by elucidating the force between 'two' interacting atoms as a function of their separation. Atomic force…