相关论文: On the quantum mechanical potential of mean force.…

We construct a path integral based on the coupling of the Liouville action and the Mabuchi K-energy on a one-dimensional complex manifold. To the best of our knowledge this is the first rigorous construction of such an object and this is…

In this paper the Feynman path integral technique is applied for superintegrable potentials on two-dimensional spaces of non-constant curvature: these spaces are Darboux spaces D_I and D_II, respectively. On D_I there are three and on D_II…

We have recently studied a simplified version of the path integral for a particle on a sphere, and more generally on maximally symmetric spaces, and proved that Riemann normal coordinates allow the use of a quadratic kinetic term in the…

The \emph{ab initio} path integral Monte Carlo (PIMC) approach is one of the most successful methods in quantum many-body theory. A particular strength of this method is its straightforward access to imaginary-time correlation functions…

Conventional molecular dynamics simulations macromolecules require long computational times because the most interesting motions are very slow compared with the fast oscillations of bond lengths and bond angles that limit the integration…

The determination of potentials of mean force for solute insertion in a membrane by means of all-atom molecular dynamics simulations is often hampered by sampling issues. A multiscale approach to conformational sampling was recently…

In multi-body dynamics, the motion of a complicated physical object is described as a coupled ordinary differential equation system with multiple unknown solutions. Engineers need to constantly adjust the object to meet requirements at the…

We introduce the coherent state mapping ring-polymer molecular dynamics (CS-RPMD), a new method that accurately describes electronic non-adiabatic dynamics with explicit nuclear quantization. This new approach is derived by using coherent…

We use path-integral Monte Carlo (PIMC) to study the effects of adding a long-range repulsive Coulomb interaction to the usual Van der Waals interaction between two atoms of a submonolayer quantum film such as helium on graphite or a pure…

We consider Dirac fermion confined in harmonic potential and submitted to a constant magnetic field. The corresponding solutions of the energy spectrum are obtained by using the path integral techniques. For this, we begin by establishing a…

We review the use of the path integral Monte Carlo (PIMC) methodology to the study of finite-size quantum clusters, with particular emphasis on recent applications to pure and impurity-doped He clusters. We describe the principles of PIMC,…

We introduce a powerful iterative algorithm to compute protein folding pathways, with realistic all-atom force fields. Using the path integral formalism, we explicitly derive a modified Langevin equation which samples directly the ensemble…

A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and vibrational motions and does not make the harmonic…

We propose a new scheme to implement the self-consistent optimization of the trial wave-function in constrained path auxiliary field Quantum Monte Carlo (CP-AFQMC) in the framewok of natural orbitals. In this scheme, a new trial…

A hierarchical parallelization has been implemented in a new unified code PIMD-SMASH for ab initio simulation where the replicas and the Born-Oppenheimer forces are parallelized. It is demonstrated that ab initio path integral molecular…

The Lindblad equation determines the time evolution of the density operator of open quantum systems. While valid for any system size, its use is, in practice, restricted to prototype/surrogate models with the aim of tackling specific…

A general method for computing kinetic isotope effects is described. The method uses the quantum-instanton approximation and is based on the thermodynamic integration with respect to the mass of the isotopes and on the path-integral…

Safe control designs for robotic systems remain challenging because of the difficulties of explicitly solving optimal control with nonlinear dynamics perturbed by stochastic noise. However, recent technological advances in computing devices…

We address the possibility of performing numerical Monte Carlo simulations for the thermodynamics of quantum dissipative systems. Dissipation is considered within the Caldeira-Leggett formulation, which describes the system in the…

Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…