相关论文: Open quantum system parameters from molecular dyna…

Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…

The Fenna-Matthews-Olson (FMO) protein-pigment complex acts as a molecular wire between the outer antenna system and the reaction center (RC); it is an important model system to study the excitonic energy transfer. Recent crystallographic…

Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…

Polymers confined to a narrow channel are subject to strong entropic forces that tend to drive the molecules apart. In this study, we use Monte Carlo computer simulations to study the segregation behavior of two flexible hard-sphere…

In the present work, we take into account the dynamical system analysis to investigate the matter power spectrum within the framework of the $f(Q,\mathcal{L}_{m})$ gravitational theory. After obtaining autonomous dynamical system variables…

Level density $\rho(E,{\bf Q})$ is derived within the micro-macroscopic approximation (MMA) for a system of strongly interacting Fermi particles with the energy $E$ and additional integrals of motion ${\bf Q}$, in line with several topics…

We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham…

The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…

This thesis is devoted to ab initio calculations of ground and excited state properties of different systems within density functional theory and time dependent density functional theory. From the numerical point of view we implemented an…

This work examines the conformational ensemble involved in $\beta$-hairpin folding by means of advanced molecular dynamics simulations and dimensionality reduction. A fully atomistic description of the protein and the surrounding solvent…

Biomolecular light-harvesting antennas operate as nanoscale devices in a regime where the coherent interactions of individual light, matter and vibrational quanta are non-perturbatively strong. The complex behaviour arising from this could,…

This is a brief progress report on a long-term collaborative project to measure the power spectrum (PS) of mass density fluctuations from the Mark III and the SFI catalogs of peculiar velocities. The PS is estimated by applying maximum…

To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…

Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…

Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to compute the kinetic energy as a functional of the electron…

The effects of quantum fluctuations in fields confined by background configurations may be simply and transparently computed using the Green's function approach pioneered by Schwinger. Not only can total energies and surface forces be…

Due to their structured density of states, molecular junctions provide rich resources to filter and control the flow of electrons and phonons. Here we compute the out of equilibrium current-voltage characteristics and dissipated heat of…

We develop a simple, time-dependent Comptonization model to probe the origins of spectral variability in accreting neutron star systems. In the model, soft ``seed photons'' are injected into a corona of hot electrons, where they are Compton…

A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…

We present a theory that efficiently describes the quantum dynamics of an electronic excitation that is coupled to a continuous, highly structured phonon environment. Based on a stochastic approach to non-Markovian open quantum systems, we…