计算物理
Free energy calculations based on atomistic Hamiltonians provide microscopic insight into the thermodynamic driving forces of biophysical or condensed matter systems. Many approaches use intermediate Hamiltonians interpolating between the…
The recent deep learning revolution has created an enormous opportunity for accelerating compute capabilities in the context of physics-based simulations. Here, we propose EikoNet, a deep learning approach to solving the Eikonal equation,…
We show that a rectangular collocation method, equivalent to evaluating all matrix elements with a quadrature-like scheme and using more points than basis functions, is an effective approach for solving the electronic Schr\"odinger equation…
A parallelized quantum dynamics package using the Smolyak algorithm for general molecular simulation is introduced in this work. The program has no limitation of the Hamiltonian form and provides high flexibility on the simulation setup to…
A kinetic energy functional Ee was developed within the framework of the density-functional theory (DFT) based on the energy electron density for the purpose of realizing the orbital-free DFT. The functional includes the nonlocal term…
Hybrid computational schemes combining the advantages of a method of moments formulation of a field integral equation and T-matrix method are developed in this paper. The hybrid methods are particularly efficient when describing the…
Fundamental bounds on quadratic electromagnetic metrics are formulated and solved via convex optimization. Both dual formulation and method-of-moments formulation of the electric field integral equation are used as key ingredients. The…
Grain Boundaries (GB) whose energy is larger than twice the energy of the solid/liquid interface exhibit the premelting phenomenon, for which an atomically thin liquid layer develops at temperatures slightly below the bulk melting…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
Machine learning opens new avenues for modelling correlated materials. Quantum embedding approaches, such as the dynamical mean-field theory (DMFT), provide corrections to first-principles calculations for strongly correlated materials,…
Molecular dynamics is often considered as a numerical experiment. The error bars on the results are therefore mandatory, but sometimes difficult to determine and computationally demanding. As a low-cost approach, we describe the application…
We carry out extensive direct path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) at finite temperature for different values of the spin-polarization $\xi$. This allows us to unambiguously quantify the impact of…
Modeling of kinetic plasmas using electromagnetic particle in cell methods (EM-PIC) is a problem that is well worn, in that methods developed have been used extensively both understanding physics and exploiting them for device design.…
Stochastic subgrid-scale parametrizations aim to incorporate effects of unresolved processes in an effective model by sampling from a distribution usually described in terms of resolved modes. This is an active research area in climate,…
We propose a neural network framework to preclude the need to define or observe incompletely or inaccurately defined states of a material in order to describe its response. The neural network design is based on the classical Coleman-Gurtin…
We have developed a McMurchie-Davidson-like recursion formula for efficient evaluation of the Coulomb attraction and interaction matrix elements between two-dimensional primitive Cartesian Gaussian type orbitals. We also present recurrence…
The control of spin current is pivotal for spintronic applications, especially for spin-orbit torque devices. Spin Hall effect (SHE) is a prevalent method to generate spin current. However, it is difficult to manipulate its spin…
The Lees-Edwards boundary condition (LEbc) was first developed by Lees and Edwards in 1970s. The current implementation of LEbc in the ESPResSo++ MD software package provides a new possibility in simulating molecular or coarse grained…
The numerical integration of the Schr\"odinger equation by discretization of time is explored for the curved manifolds arising from finite representations based on evolving basis states. In particular, the unitarity of the evolution is…
New hardware architectures open up immense opportunities for supercomputer simulations. However, programming techniques for different architectures vary significantly, which leads to the necessity of developing and supporting multiple code…