Related papers: Finite temperature electronic simulations beyond t…
We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian $\hat H_{\rm BO}(\bm R)$ is not the optimal means to construct potential energy surfaces. A better approach is to…
For the recently introduced \mu-deformed analog of Bose gas model (\mu-Bose gas model) we study some thermodynamical aspects. Namely, we calculate total number of particles and, from it, the deformed partition function, both involving…
We propose a quantum information based scheme to reduce the temperature of quantum many-body systems, and access regimes beyond the current capability of conventional cooling techniques. We show that collective measurements on multiple…
We consider a system of $N$ particles living on the noncommutative plane in the presence of a confining potential and study its thermodynamics properties. Indeed, after calculating the partition function, we determine the corresponding…
We introduce a novel method to bootstrap crossing equations in Conformal Field Theory and apply it to finite temperature theories on $S^1\times \mathbb{R}^{d-1}$. The proposed approach does not rely on positivity constraints and does not…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
We consider an impurity immersed in a Bose-Einstein condensate with tunable boson-impurity interactions. Such a Bose polaron has recently been predicted to exhibit an intriguing energy spectrum at finite temperature, where the ground-state…
We present a theoretical study of the dissociative tunneling ionization process. Analytic expressions for the nuclear kinetic energy distribution of the ionization rates are derived. A particularly simple expression for the spectrum is…
In this study, we reveal nontrivial quantum physics in an infinite-temperature system. By performing an unbiased quantum Monte Carlo simulation, we study a hybrid model composed of hard-core bosons, whose hopping amplitude is mediated by…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
We show how to apply the scaling theory in an inhomogeneous system like harmonically trapped Bose condensate at finite temperatures. We calculate the temperature dependence of the critical number of particles by a scaling theory within the…
We theoretically describe the charge ordering (CO) metal-insulator transition based on a quasi-one-dimensional extended Hubbard model, and investigate the finite temperature ($T$) properties across the transition temperature, $T_{\rm CO}$.…
We combine the recently developed many-body Green's function theory for electrons and nuclei with the exact factorization of the wave function. The existing Born-Oppenheimer Green's functions are shown to be special cases of our exact…
We extend the formalism of pure state thermodynamics to matrix product states. In pure state thermodynamics finite temperature properties of quantum systems are derived without the need of statistical mechanics ensembles, but instead using…
In the pursuit of numerically identifying the ground state of quantum many-body systems, approximate quantum wavefunction ansatzes are commonly employed. This study focuses on the spectral decomposition of these approximate quantum…
We introduce a new theoretical approach to dissipative quantum systems. By means of a continuous sequence of infinitesimal unitary transformations, we decouple the small quantum system that one is interested in from its thermodynamically…
We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. This…
Finite temperature properties of a non-Fermi liquid system is one of the most challenging probelms in current understanding of strongly correlated electron systems. The paradigmatic arena for studying non-Fermi liquids is in one dimension,…