Related papers: Path integral molecular dynamics simulations for G…

We develop a new simulation technique based on path-integral molecular dynamics for calculating ground-state tunneling splitting patterns from ratios of symmetrized partition functions. In particular, molecular systems are rigorously…

A novel method based on spectral Green functions is presented for the simulation of driven open quantum dynamics that can be described by the Lindblad master equation in Liouville density operator space. The method extends the Hilbert space…

Based on the path integral representation of the partition function of a many body system with separable two body interaction we propose a systematic extension of the perturbed static path approximation (PSPA) to lower temperatures.…

Monte Carlo techniques have played an important role in understanding strongly-correlated systems across many areas of physics, covering a wide range of energy and length scales. Among the many Monte Carlo methods applicable to quantum…

Accurate temperature estimation of pouch cells with indirect liquid cooling is essential for optimizing battery thermal management systems for transportation electrification. However, it is challenging due to the computational expense of…

Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…

We introduce a simulation strategy to consistently couple continuum biomembrane dynamics to the motion of discrete biological macromolecules residing within or on the membrane. The methodology is used to study the diffusion of integral…

The path integral Lindblad dynamics (PILD) method [A. Bose, J. Phys. Chem. Lett. 15(12), 3363-3368 (2024)] had been introduced as a way of incorporating the impact of certain empirical processes like pumps and drains on the dynamics of…

We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than cartesian, bead coordinates. The curvilinear coordinates are used…

Path integrals have, over the years, proven to be an extremely versatile tool for simulating the dynamics of open quantum systems. The initial limitations of applicability of these methods in terms of the size of the system has steadily…

The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…

The exact path integration for a family of maximally super-integrable systems generalizing the hydrogen atom in the $n$-dimensional Euclidean space is presented. The Green's function is calculated in parabolic rotational and spherical…

A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…

-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…

Fictitious identical particle thermodynamics has emerged as a powerful tool to overcome the fermion sign problem, enabling highly accurate simulations of one thousand fermions in warm dense matter (T. Dornheim et al., J. Phys. Chem. Lett.…

Molecular Dynamics - Green's Functions Reaction Dynamics (MD-GFRD) is a multiscale simulation method for particle dynamics or particle-based reaction-diffusion dynamics that is suited for systems involving low particle densities. Particles…

In our recent work [H. Zhang, F.X. Trias, A. Oliva, D. Yang, Y. Tan, Y. Sheng. PIBM: Particulate immersed boundary method for fluid-particle interaction problems. Powder Technology. 272(2015), 1-13.], a particulate immersed boundary method…

Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…

Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…

Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…