Related papers: On-the-fly ab initio semiclassical evaluation of t…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
A free energy landscape estimation-method based on Bayesian inference is presented and used for comparing the efficiency of thermally enhanced sampling methods with respect to regular molecular dynamics, where the simulations are carried…
The backreaction of quantum degrees of freedom on classical backgrounds is a poorly understood topic in theoretical physics. Most often it is treated within the semiclassical approximation with the help of various ad hoc prescriptions…
Time-resolved spectroscopies using intense THz pulses appear as a promising tool to address collective electronic excitations in condensed matter. In particular recent experiments showed the possibility to selectively excite collective…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
Despite the increasing use of the Particle Finite Element Method (PFEM) in fluid flow simulation and the outstanding success of the Generalized-alpha time integration method, very little discussion has been devoted to their combined…
One-dimensional integrable and quasi-integrable systems display, on macroscopic scales, a universal form of transport known as Generalized Hydrodynamics (GHD). In its standard Euler-scale formulation, GHD mirrors the equations of a…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here against the complex experimental spectrum…
We introduce an almost analytical method to simulate 2D electronic spectra as a double Fourier transform of the the non-linear response function (NRF) corresponding to a particular optical pulse sequence. We employ a unitary transformation…
A new grid system on a sphere is proposed that allows for straight-forward implementation of both spherical-harmonics-based spectral methods and gridpoint-based multigrid methods. The latitudinal gridpoints in the new grid are equidistant…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for…
We assessed three schemes for propagating a variable-width (thawed) Gaussian wave packet moving under the influence of Morse or double-well potentials with parameters that are chemically representative. The most rigorous scheme is based on…
We present a method for recovery of narrow homogeneous spectral features out of broad inhomogeneous overlapped profile based on second-derivative processing of the absorption spectra of alkali metal atomic vapor nanocells. The method is…
Acoustic waves in a slightly compressible fluid saturating porous periodic structure are studied using two complementary approaches: 1) the periodic homogenization (PH) method provides effective model equations for a general dynamic problem…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
In this article, we develop and analyse a new spectral method to solve the semi-classical Schr\"odinger equation based on the Gaussian wave-packet transform (GWPT) and Hagedorn's semi-classical wave-packets (HWP). The GWPT equivalently…
Gaussian wavepacket dynamics has proven to be a useful semiclassical approximation for quantum simulations of high-dimensional systems with low anharmonicity. Compared to Heller's original local harmonic method, the variational Gaussian…
A new formulation of the spectral energy budget of kinetic and available potential energies of the atmosphere is derived, with spherical harmonics as base functions. Compared to previous formulations, there are three main improvements: (i)…