arXiv subjects

Anant Dixit

Publications and source records attributed to Anant Dixit.

2 recordsLinked to original sources

arXiv2019

Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties

We introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated wave-function methods. We demonstrate the power of the method by computing prototypical molecular enthalpies of adsorption in zeolite (CH$_4$ and CO$_2$ on protonated chabazite at 300~K) using the random phase approximation. Results are in excellent agreement with experiment. The improved accuracy provided by selPT represents a crucial step towards the goal of truly quantitative AIMD prediction of experimental observables at finite temperature.

cond-mat.mtrl-sci↗

arXiv2014

Lagrangian approach to the semi-relativistic electron dynamics in the mean-field approximation

We derive a mean-field model that is based on a two-component Pauli-like equation and incorporates quantum, spin, and relativistic effects up to second order in $1/c$. Using a Lagrangian approach, we obtain the self-consistent charge and current densities that act as sources in the Maxwell equations. A physical interpretation is provided for the second-order corrections to the sources. The Maxwell equations are also expanded to the same order. The resulting self-consistent model constitutes a suitable semi-relativistic approximation to the full Dirac-Maxwell equations.

quant-ph↗