Related papers: First-Principles Semiclassical Initial Value Repre…
We propose a new class of finite element approximations to ideal compressible magnetohydrodynamic equations in smooth regime. Following variational approximations developed for fluid models in the last decade, our discretizations are built…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
In this paper we study the semiclassical limit of the Schr\"odinger equation. Under mild regularity assumptions on the potential $U$ which include Born-Oppenheimer potential energy surfaces in molecular dynamics, we establish asymptotic…
We present the first installment of the quantum computing (QC) formulation of the electron nuclear dynamics (END) method within the variational quantum simulator (VQS) scheme: END/QC/VQS. END is a time-dependent, variational, on-the-flight,…
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…
In this work, we consider a probability representation of quantum dynamics for finite-dimensional quantum systems with the use of pseudostochastic maps acting on true probability distributions. These probability distributions are obtained…
We present a novel nuclear energy density functional method to calculate spectroscopic properties of atomic nuclei. Intrinsic nuclear quadrupole deformations and rotational frequencies are considered simultaneously as the degrees of freedom…
The eigenvalue spectrum of the fractional quantum harmonic oscillator is calculated numerically solving the fractional Schr\"odinger equation based on the Riemann and Caputo definition of a fractional derivative. The fractional approach…
A box model is used to study first order Fermi acceleration driven by magnetic reconnection. It is shown, at least in this simple model, that the spectral index of the accelerated particles is related to the total compression in the same…
We use molecular dynamics simulations for a first principles-based effective Hamiltonian to calculate two important quantities characterizing the electrocaloric effect in BaTiO$_3$, the adiabatic temperature change $\Delta T$ and the…
In molecular dynamics, transport coefficients measure the sensitivity of the invariant probability measure of the stochastic dynamics at hand with respect to some perturbation. They are typically computed using either the linear response of…
In this work, we propose a novel framework for the numerical solution of time-dependent conservation laws with implicit schemes via primal-dual hybrid gradient methods. We solve an initial value problem (IVP) for the partial differential…
We study single-variable approaches for describing stochastic dynamics with small inertia. The basic models we deal with describe passive Brownian particles and phase elements (phase oscillators, rotators, superconducting Josephson…
Semiclassical techniques have proven to be a very powerful method to extract physical effects from different quantum theories. Therefore, it is expected that in the near future they will play a very prominent role in the context of quantum…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
We report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial…
We present a class of hybrid FD-FV (finite difference and finite volume) methods for solving general hyperbolic conservation laws written in first-order form. The presentation focuses on one- and two-dimensional Cartesian grids; however,…
We develop a first-principles many-body framework to describe the dynamics of photocarriers and phonons in semiconductors following ultrafast excitation. Our approach incorporates explicit ab initio light-matter coupling and…
The one-sided bouncer and the symmetric bouncer involve a one-dimensional particle in a piecewise linear potential. For such problems, the time-dependent quantum mechanical propagator cannot be found in closed form. The semiclassical…
We introduce a framework to investigate ab-initio the dynamics of rare thermally activated reactions. The electronic degrees of freedom are described at the quantum-mechanical level in the Born-Oppenheimer approximation, while the nuclear…