A Hessian free method to prevent zero-point energy leakage in classical trajectory simulation

The problem associated with the zero-point energy (ZPE) leak in classical trajectory calculations is well known. Since ZPE is a manifestation of the quantum uncertainty principle, there are no restrictions on energy during the classical propagation of nuclei. This phenomenon can lead to unphysical results, such as forming products without the ZPE in the internal vibrational degrees of freedom (DOFs). The ZPE leakage also permits reactions below the quantum threshold for the reaction. We have developed a new Hessian-free method, inspired by the Lowe-Andersen thermostat model, to prevent energy dipping below a threshold in the local-pair (LP) vibrational DOFs. The idea is to pump the leaked energy to the corresponding local vibrational mode, taken from the other vibrational DOFs. We have applied the new correction protocol on the ab initio ground-state molecular dynamics simulation of the water dimer (H20)2, which dissociates due to unphysical ZPE spilling from the high-frequency OH modes. The LP-ZPE method has been able to prevent the ZPE spilling of the OH stretching modes by pumping back the leaked energy into the corresponding modes while this energy is taken from the other modes of the dimer itself, keeping the system as a microcanonical ensemble.

A Solution of the Cosmological Constant and DE Using Breakup of Primordial Black Holes, Via a Criteria Brought Up by Dr. Freeze Which Initiates DE as Linked to Inflation

We reduplicate the Book “Dark Energy” by M. Li, X-D. Li, and Y. Wang, given zero-point energy calculation with an unexpected “length’ added to the ‘width’ of a graviton wave just prior to specifying the creation of ‘gravitons’, while using Karen Freeze’s criteria as to the breakup of primordial black holes to give radiation era contributions to GW generation. The GW generation will be when there is sufficient early universe density so as to break apart Relic Black holes of the order of Planck mass (10^15 grams) which isabout when the mass of relic black holes is created, 10^-27 or so seconds after expansion starts. Need to state a key result will be in the initial potential V calculated, in terms of other input variables

Post-COVID-19 Experience of Space empty of Matter: Germination of a new science across Zero-Point-Energy

A profound and lasting experience has the power to change the Worldview. For a scientist, this may be the reason for genesis of a path-making theory. The experience of space empty of matter by post-COVID 19 sufferers, amongst whom are many scientists, is expected to bring zero-point energy (ZPE) state in focus again, with the beginning of a new science across ZPE.

Evaluation of Ar tagging toward the vibrational spectra and zero point energy of X-HOH, X-DOH, and X-HOD, for X=F, Cl, Br

In this study, we theoretically evaluated the effect of argon tagging toward the binding energy and vibrational spectra of water halide anion complexes, Ar.X-HOH, Ar.X-HOD, and Ar.X-DOH (X=F, Cl, Br)....