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【北京大学物理化学讲座】The route going from transition path time distributions and protein folding times, to quantum mechanics, tunneling times and nonadiabatic transition times（图）
route going transition path time distributions quantum mechanics
2023/6/19
【北京大学物理化学讲座】The route going from transition path time distributions and protein folding times, to quantum mechanics, tunneling times and nonadiabatic transition times
Academy of Mathematics and Systems Science, CAS Colloquia & Seminars：Quasi-invariant theorem on the Gaussian path space
高斯路径 空间 准不变定理
2023/4/27
In this talk, we will first introduce a class of Gaussian processes, and prove the quasi-invariant theorem with respect to the Gaussian Wiener measure, which is the law of the associated Gaussian proc...
“Wouldn’t it be interesting if we could create stained-glass windows that changed colors at the flip of a switch?” said Christy Landes, associate professor of chemistry at Rice and the lead researcher...
The inefficiency of re-weighted sampling and the curse of system size in high order path integration
statistical sampling re-weighting high-order path integrals
2011/8/3
Abstract: Computing averages over a target probability density by statistical re-weighting of a set of samples with a different distribution is a strategy which is commonly adopted in fields as divers...
First-principle path integral study of DNA under hydrodynamic flows
First-principle path integral DNA hydrodynamic flows
2014/9/24
We use the worm-like chain as a first-principles model to study single molecule experiments of double stranded DNA subject to constant plug, elongational, and shear flows. The steady-state configurati...
Steepest Descent Path Study of Electron-Transfer Reactions
Steepest Descent Path Electron-Transfer Reactions
2014/9/24
A nonadiabatic steepest descent path method is developed as a qualitative tool to analyze and characterize three different kinetic regimes of electron transfer. In this approach, Miller’s semiclassica...
On the Feynman path centroid density as a phase space distribution in quantum statistical mechanics
Feynman path centroid density a phase space distribution quantum statistical mechanics
2014/9/24
The phase space formulation of quantum statistical mechanics using the Feynman path centroid density offers an alternative perspective to the standard Wigner prescription for the classical-like evalua...
Adiabatic path integral molecular dynamics methods. II. Algorithms
Adiabatic path integral molecular dynamics methods Algorithms
2014/9/24
Efficient numerical algorithms are developed for use with two finite temperature semiclassical approximations to quantum dynamics both of which require trajectories generated on potentials of mean for...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. V. Quantum instantaneous normal mode theory of liquids
quantum statistical mechanics Feynman path centroid density Quantum instantaneous normal mode theory of liquids
2014/9/24
The concept of instantaneous normal modes in liquids is extended into the quantum regime using the Feynman path centroid perspective in quantum statistical mechanics. To accomplish this goal, the vari...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. IV. Algorithms for centroid molecular dynamics
quantum statistical mechanics Feynman path centroid density Algorithms for centroid molecular dynamics
2014/9/24
Numerical algorithms are developed for the centroid molecular dynamics (centroid MD) method to calculate dynamical time correlation functions for general many-body quantum systems. Approaches based on...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. III. Phase space formalism and analysis of centroid molecular dynamics
quantum statistical mechanics Feynman path centroid density Phase space formalist analysis of centroid molecular dynamics
2014/9/24
The formulation of quantum statistical mechanics based on the path centroid variable in Feynman path integration is generalized to a phase space perspective, thereby including the momentum as an indep...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties
quantum statistical mechanics Feynman path centroid density Dynamical properties
2014/9/24
The formulation of quantum dynamical time correlation functions is examined within the context of the path centroid variable in Feynman path integration. This study builds on the centroid-based approa...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. I. Equilibrium properties
quantum statistical mechanics Feynman path centroid density Equilibrium properties
2014/9/24
A formulation of quantum statistical mechanics is discussed in which the Feynman path centroid density in Feynman path integration is recast as the central statistical distribution used to average equ...
A Born-Oppenheimer approximation for path integrals with an application to electron solvation in polarizable fluids
A Born-Oppenheimer approximation path integrals an application to electron solvation polarizable fluids
2014/9/24
The Born-Oppenheimer approximation is introduced into the path integral expression for the canonical partition function. It is difficult to apply this to simulations. We devise a new adiabatic express...