相关论文: Multiscale simulations in simple metals: a density…
Hamiltonian Mechanics works for conserved systems and Quantum Mechanics is given in Hamiltonian language. It is considered that complexifying the quantum Hamiltonian, a balanced loss and gain model can be created. The usual mathematics of…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
Theoretical calculations of materials have in recent years shown promise in facilitating the analysis of convoluted experimental data. This is particularly invaluable in complex systems or for materials subject to certain environmental…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
A multiscale simulation method is developed to model a quantum dot (QD) array of germanium (Ge) holes for quantum computing. Guided by three-dimensional numerical quantum device simulations of QD structures, an analytical model of the…
Simulating the nonequilibrium dynamics of thermal states is a fundamental problem across scales from high energy to condensed matter physics. Quantum computers may provide a way to solve this problem efficiently. Preparing a thermal state…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…
The simulation of industrial processes involving cold compaction of powders allows for the optimization of the production of both traditional and advanced ceramics. The capabilities of a constitutive model previously proposed by the authors…
The contact formalism, a useful tool for analyzing short-range correlations, is generalized here for systems with coupled channels, such as in nuclear physics. The relevant asymptotic form is presented and contact matrices are defined.…
In this work, we present a multiple-scale perturbation technique suitable for the study of open quantum systems, which is easy to implement and in few iterative steps allows us to find excellent approximate solutions. For any time-local…
We apply diffusion quantum Monte Carlo (DMC) to a broad set of solids, benchmarking the method by comparing bulk structural properties (equilibrium volume and bulk modulus) to experiment and DFT based theories. The test set includes…
"Quantum mechanics must be regarded as open systems. On one hand, this is due to the fact that, like in classical physics, any realistic system is subjected to a coupling to an uncontrollable environment which influences it in a…
In this work we focus on a recently introduced method [1] to construct the external potential $v$ that, for a given initial state, produces a prescribed time-dependent density in an interacting quantum many-body system. We show how this…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
In this paper, a methodical approach to evaluate the potential of quantum computing for manufacturing simulation, using the example of multi-axis milling of thin-walled aerospace components, is discussed. A developed approach for…
Analog and digital quantum simulators can efficiently simulate quantum many-body systems that appear in natural phenomena. However, experimental limitations of near-term devices still make it challenging to perform the entire process of…
A formalism for studying the dynamics of quantum systems embedded in classical spin baths is introduced. The theory is based on generalized antisymmetric brackets and predicts the presence of open-path off-diagonal geometric phases in the…
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…
Recently Quantum Computation has generated a lot of interest due to the discovery of a quantum algorithm which can factor large numbers in polynomial time. The usefulness of a quantum com puter is limited by the effect of errors. Simulation…