相关论文: Electron dynamics method using a locally projected…

We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…

I review the effective field theory (EFT) description of gravitating compact objects. The focus is on kinematic regimes where gravity is perturbative, in particular the adiabatic inspiral phase relevant to gravitational wave detection. For…

We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed Complexity Reduction…

This work is concerned with solving high-dimensional Fokker-Planck equations with the novel perspective that solving the PDE can be reduced to independent instances of density estimation tasks based on the trajectories sampled from its…

The dynamical properties of classical fluids at pico-liter scale attract experimentally and theoretically much attention in the soft-matter and biophysics communities, due to the appearance of the microfluidics, also called 'lab-on-a-chip',…

We propose a quantum tomography (QT) approach to retrieve the temporally evolving reduced density matrix in elecotronic state basis, where the populations and coherence between ground state and excited state are reconstructed from the…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…

We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require…

The rapidly developing and converging fields of polaritonic chemistry and quantum optics necessitate a unified approach to predict strongly-correlated light-matter interactions with atomic-scale resolution. Combining concepts from both…

We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…

A nonperturbative electron transfer rate theory is developed based on the reduced density matrix dynamics, which can be evaluated readily for the Debye solvent model without further approximation. Not only does it recover for reaction rates…

In this work we present an application of the lambda-phi^4 field theoretical model to the adsorption of atoms and molecules on metallic surfaces - the electrochemical deposition. The usual approach to this system consists in the…

While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…

Recently, we introduced (e-print arXiv:1407.7128) {\em local reduced density matrix functional theory} (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local…

In particle systems, flocking refers to the phenomenon where particles' individual velocities eventually align. The Cucker-Smale model is a well-known mathematical framework that describes this behavior. Many continuous descriptions of the…

A challenge in modeling time-dependent strong-field processes such as high-harmonic generation for many-body systems, is how to effectively represent the electronic continuum. We apply Rothe's method to the time-dependent Hartree-Fock…

We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic…

We show that the complete photoemission dynamics in situations of electron-ion entanglement can be retrieved from photoelectron spectral measurements without information on the ion. To this end, we develop an energy-time analysis of the…

Dielectrophoresis (DEP), the motion of polarizable particles in non-uniform electric fields, has become an important tool for the transport, separation, and characterization of microparticles in biomedical and nanoelectronics research. In…

In this article, we focus on the sampling of the configurational Gibbs-Boltzmann distribution, that is, the calculation of averages of functions of the position coordinates of a molecular $N$-body system modelled at constant temperature. We…