相关论文: Accelerating Fermionic Molecular Dynamics

Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…

We present a novel method to study the dynamics of bulk fermion systems such as the neutron-star crust. By introducing periodic boundary conditions into Fermionic Molecular Dynamics, it becomes possible to examine the long-range many-body…

A quantum molecular model for fermions is investigated which works with antisymmetrized many-body states composed of localized single-particle wave packets. The application to the description of atomic nuclei and collisions between them…

The approximate computation of all gravitational forces between $N$ interacting particles via the fast multipole method (FMM) can be made as accurate as direct summation, but requires less than $\mathcal{O}(N)$ operations. FMM groups…

In Fermionic Molecular Dynamics the occurrence of multifragmentation depends strongly on the intrinsic structure of the many-body state. Slater determinants with narrow single-particle states and a cluster substructure show…

We investigate the problem of fast-forwarding quantum evolution, whereby the dynamics of certain quantum systems can be simulated with gate complexity that is sublinear in the evolution time. We provide a definition of fast-forwarding that…

We study the real-time dynamics of fermions coupled to scalar fields in a linear sigma model, which is often employed in the context of preheating after inflation or as a low-energy effective model for quantum chromodynamics. We find a…

First order Fermi acceleration at astrophysical shocks is often invoked as a mechanism for the generation of non-thermal particles. This mechanism is especially simple in the approximation that the accelerated particles behave like test…

A new self-learning algorithm for accelerated dynamics, reconnaissance metadynamics, is proposed that is able to work with a very large number of collective coordinates. Acceleration of the dynamics is achieved by constructing a bias…

We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…

The concept of molecular mechanics force field has been widely accepted nowadays for studying various processes in biomolecular systems. In this paper, we suggest a modification for the standard CHARMM force field that permits simulations…

We accelerate the computation of spherical harmonic transforms, using what is known as the butterfly scheme. This provides a convenient alternative to the approach taken in the second paper from this series on "Fast algorithms for spherical…

Some algorithms for the numerically exact treatment of fermion determinants are summarised. This is not supposed to be a review, rather a concise handbook. The audience is expected to have a basic understanding of how to put fermions on a…

Nonnegative Matrix Factorization (NMF) is the problem of approximating a nonnegative matrix with the product of two low-rank nonnegative matrices and has been shown to be particularly useful in many applications, e.g., in text mining, image…

Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…

Computational complexity of the brute-force implementation of the bilateral filter (BF) depends on its filter kernel size. To achieve the constant-time BF whose complexity is irrelevant to the kernel size, many techniques have been…

Electron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a unified and accurate treatment of the…

A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…

We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…

Simulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing the timescales necessary to capture the structural evolution…