计算物理
Members of the DFT+U family of functionals are increasingly prevalent methods of addressing errors intrinsic to (semi-) local exchange-correlation functionals at minimum computational cost, but require their parameters U and J to be…
To improve the efficiency of Gaussian integral evaluation on modern accelerated architectures FLOP-efficient Obara-Saika-based recursive evaluation schemes are optimized for the memory footprint. For the 3-center 2-particle integrals that…
Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling…
We introduce COLOSS, a program designed to address the scattering problem using a bound-state technique known as complex scaling. In this method, the oscillatory boundary conditions of the wave function are transformed into exponentially…
We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemistry package. We have integrated GPU acceleration into other…
The discontinuous Galerkin (DG) method is widely being used to solve hyperbolic partial differential equations (PDEs) due to its ability to provide high-order accurate solutions in complex geometries, capture discontinuities, and exhibit…
We present a method to increase the resolution of measurements of a physical system and subsequently predict its time evolution using thermodynamics-aware neural networks. Our method uses adversarial autoencoders, which reduce the…
This work deals with numerical simulation of water freezing and thawing in a complex three-dimensional geometry of a porous medium. The porous structure is represented by a virtual container filled with glass beads. Phase transition…
Multiscale molecular modeling is widely applied in scientific research of molecular properties over large time and length scales. Two specific challenges are commonly present in multiscale modeling, provided that information between the…
Deep learning electronic structures from ab initio calculations holds great potential to revolutionize computational materials studies. While existing methods proved success in deep-learning density functional theory (DFT) Hamiltonian…
Three-dimensional numerical models for underwater sound propagation are popular in computational ocean acoustics. For horizontally slowly varying waveguide environments, an adiabatic mode-parabolic equation hybrid theory can be used for…
In our current era, numerical simulations have become indispensable theoretical and experimental tools for use in daily research activities, particularly in the materials science fields. However, the installation processes for such…
This study explores a simplified one-dimensional subchannel of a graphite-moderated nuclear reactor operating with a gaseous core in steady-state conditions, reproducing a neutronic-thermal-fluid-dynamics coupled problem with thermal…
Version 13 of XtalOpt, an evolutionary algorithm for crystal structure prediction, is now available for download from the CPC program library or the XtalOpt website, https://xtalopt.github.io. In the new version of the XtalOpt code, a…
In recent years, molecular dynamics (MD) simulations have emerged as a pivotal tool for understanding the structure, dynamics, and phase behavior in charged soft matter systems. To explore phenomena across greater length and time scales in…
TurboGenius is an open-source Python package designed to fully control ab initio quantum Monte Carlo (QMC) jobs using a Python script, which allows one to perform high-throughput calculations combined with TurboRVB [K. Nakano et al. J.…
We present the TRIQS/Nevanlinna analytic continuation package, an efficient implementation of the methods proposed by J. Fei et al in [Phys. Rev. Lett. 126, 056402 (2021)] and [Phys. Rev. B 104, 165111 (2021)]. TRIQS/Nevanlinna strives to…
The Klein-Gordon equation for a scalar field sourced by a static spherically symmetric background is an interesting second-order differential equation with applications in particle physics, astrophysics, and elsewhere. Here we present…
We develop meanfield approximation and numerical quadrature schemes for the evaluation of Angular-Dependent interatomic Potentials (ADPs) for magnesium and magnesium hydrides at finite temperature (thermalization) and arbitrary atomic molar…
Uncertainty quantification during atmospheric chemistry modeling is computationally expensive as it typically requires a large number of simulations using complex models. As large-scale modeling is typically performed with simplified…