相关论文: Analytical harmonic vibrational frequencies with V…

For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…

Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…

We investigate the vibrational properties of VO2, particularly the low temperature M1 phase by first-principles calculations using the density functional theory as well as Raman spectroscopy. We perform the structural optimization using…

Energy efficiency is a crucial issue towards longterm deployment of compliant robots in the real world. In the context of variable impedance actuators (VIAs), one of the main focuses has been on improving energy efficiency through reduction…

While quantum computing algorithms have been widely applied for electronic structure calculations, applications to molecular dynamics remain scarce. Complex and varied landscapes of molecular potential energy surfaces give rise to…

A recent paper [J. Chem. Phys. 132, 134705 (2010)] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004)] for efficient first-principle accounts of structure and cohesion in…

Based on the theoretical description of Position-Position-Velocity(PPV) statistics in Lazarian & Pogosyan(2000), we introduce a new technique called the Velocity Decomposition Algorithm(VDA) in separating the PPV fluctuations arising from…

We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…

The Very Local Interstellar Medium (VLISM) neutral hydrogen and proton densities are still not precisely known even after three decades of deep space research and the existence of the EUV and other diagnostic data obtained by Pioneer 10/11,…

A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…

For fast and accurate calculations of band gaps of solids, we present an {\it ab initio} method that extends the density functional theory plus on-site Hubbard interaction (DFT+$U$) to include inter-site Hubbard interaction ($V$). This…

Large scale integration of distributed energy resources and electric vehicles in a transactive energy environment present new challenges in terms of voltage stability and fluctuations in a power distribution system. The impact of different…

We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…

We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…

The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…

In this article, we propose a generalized model for nonequilibrium vibrational energy distribution functions. The model can be used, in place of equilibrium (Boltzmann) distribution functions, when deriving reaction rate constants for…

In the literature, several epidemiological studies have already associated respiratory and cardiovascular diseases to acute exposure of mineral dust. However, frail people are also sensitive to chronic exposure to particulate matter with an…

We present in detail and validate an effective Monte Carlo approach for the calculation of the nuclear vibrational densities via integration of molecular eigenfunctions that we have preliminary employed to calculate the densities of the…

Finding the distribution of vibro-acoustic energy in complex built-up structures in the mid-to-high frequency regime is a difficult task. In particular, structures with large variation of local wavelengths and/or characteristic scales pose…

Recent practical approaches for the use of current generation noisy quantum devices in the simulation of quantum many-body problems have been dominated by the use of a variational quantum eigensolver (VQE). These coupled quantum-classical…