Related papers: How Large are Nonadiabatic Effects in Atomic and D…
Corrections for nuclear quantum effects (NQE) have been calculated for classical molecular dynamics (MD) simulation models of light (H2O), heavy (D2O) and null (H1.28D0.72O) water. New path integral molecular dynamics (PIMD) simulations…
Calculations of the binding energy of the transition metal oxide molecules TiO and MnO are presented, using a recently developed phaseless auxiliary field quantum Monte Carlo approach. This method maps the interacting many-body problem onto…
For the first time we apply the methodologies of nonlinear analysis to investigate atomic matter. We use these methods in the analysis of Atomic Weights and of Mass Number of atomic nuclei. Using the AutoCorrelation Function and Mutual…
Incorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently developed constrained nuclear-electronic orbital (CNEO) theory.…
Quantum Monte Carlo calculations of the first-row atoms Li-Ne and their singly-positively-charged ions are reported. Multi-determinant-Jastrow-backflow trial wave functions are used which recover more than 98% of the correlation energy at…
We theoretically show that when two largely separated trapped atoms interact with a trapped ion via Rydberg excitation of the atoms, the ion-mediated interaction between the atoms exceeds the direct atom-atom interaction by several orders…
We develop a field-quantization scheme for calculating quantum electrodynamic effects on polarizabilities of light atomic systems. This scheme is based on the theory of long-wavelength quantum electrodynamics of Pachucki [Phys. Rev. A…
Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying…
In this paper we give a first principles microphysics derivation of the nonequilibrium forces between an atom, treated as a three dimensional harmonic oscillator, and a bulk dielectric medium modeled as a continuous lattice of oscillators…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (Li to Ne) are reported. We use trial wavefunctions of four types: single determinant Slater-Jastrow wavefunctions;…
In nuclear fusion and fission, fluctuation and dissipation arise due to the coupling of collective degrees of freedom with internal excitations. Close to the barrier, both quantum, statistical and non-Markovian effects are expected to be…
We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function…
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have…
By using results of highly accurate computations of the total energies of a large number of few-electron atoms we construct a few interpolation formulas which can be used to approximate the total energies of bound atomic states. In our…
We study the effects of three-nucleon short-range correlations on nuclear coordinate-space densities. For this purpose, novel three-body densities are calculated for ground state nuclei using the auxiliary-field diffusion Monte Carlo…
Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective field theory interactions. In this work, we present a detailed description of the auxiliary field…
Relativistic Hamiltonians are defined as the sum of relativistic one-body kinetic energy, two- and three-body potentials and their boost corrections. In this work we use the variational Monte Carlo method to study two kinds of relativistic…
We review some of the few available nonadiabatic calculations of dipole moments. We show that those carried out in a laboratory-fixed set of coordinate axes are bound to fail and discuss the more reasonable ones in a molecule-fixed…
The (stationary) Schr\"{o}dinger equation for atomistic systems is solved using the adiabatic potential energy curves (PECs) and the associated adiabatic approximation. Despite being very simplistic, this approach is very powerful and used…