Related papers: Quantum Simulation of non-Born-Oppenheimer dynamic…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
The Schroedinger equation is solved exactly within the Born-Oppenheimer approximation for a simulacrum of the $H_3^{++}$-ion. The ion is assumed to form an isosceles triangle and the ground state energy is obtained over its geometrical…
We have studied the path integral solution of a system of particle moving in certain class of non-central potential without using Kustannheimo-Stiefel transformation. The Hamiltonian of the system has been converted to a separable…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
In this paper, we present quantum algorithms for a class of highly-oscillatory transport equations, which arise in semiclassical computation of surface hopping problems and other related non-adiabatic quantum dynamics, based on the…
A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and vibrational motions and does not make the harmonic…
Path integral Monte Carlo with Green's function analysis allows the sampling of quantum mechanical properties of molecules at finite temperature. While a high-precision computation of the energy of the Born-Oppenheimer surface from path…
Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schr\"odinger observables for a molecular system with an electron spectral gap, in the limit of large ratio of nuclei and electron masses, without…
This work identifies geometric effects on dynamics due to nonadiabatic couplings in Born Oppenheimer systems and provides a systematic method for deriving corrections to mixed quantum-classical methods. Specifically, an exact path integral…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…
The problem of proton-antiproton motion in the ${\rm H}$--${\rm \bar{H}}$ system is investigated by means of the variational method. We introduce a modified nuclear interaction through mass-scaling of the Born-Oppenheimer potential. This…
A path integral formalism for non-equilibrium systems is proposed based on a manifold of quasi-equilibrium densities. A generalized Boltzmann principle is used to weight manifold paths with the exponential of minus the information…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
We present a novel scheme for modelling quantum plasmas in the warm dense matter (WDM) regime via a hybrid smoothed particle hydrodynamic - molecular dynamic treatment, here referred to as 'Bohm SPH'. This treatment is founded upon Bohm's…
We study the ground and excited states of weakly interacting Bose gases (with positive and negative scattering lengths) in connection with Bose Einstein Condensation to test the validity of the mean field theory and Born approximation. They…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
The Feynman path integral representation of quantum theory is used in a non--parametric Bayesian approach to determine quantum potentials from measurements on a canonical ensemble. This representation allows to study explicitly the…
In this work, the hydrogen's ionization energy was used to constrain the free parameter $b$ of three Born-Infeld-like electrodynamics namely Born-Infeld itself, Logarithmic electrodynamics and Exponential electrodynamics. An analytical…
Restricted path integral Monte Carlo simulations are used to calculate the equilibrium properties of hydrogen in the density and temperature range of $9.83 \times 10^{-4}\rm \leq \rho \leq 0.153 \rm gcm^{-3}$ and $5000 \leq T \leq 250 000…