Related papers: Finite temperature electronic simulations beyond t…
We introduce a time-dependent projected Gross-Pitaevskii equation to describe a partially condensed homogeneous Bose gas, and find that this equation will evolve randomised initial wave functions to equilibrium. We compare our numerical…
We develop the first order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite temperature density functional calculations. Based on this we propose and implement a simple…
We introduce a variational Monte Carlo algorithm for approximating finite-temperature quantum many-body systems, based on the minimization of a modified free energy. This approach directly approximates the state at a fixed temperature,…
Warm dense matter is one of the most active frontiers in plasma physics due to its relevance for dense astrophysical objects as well as for novel laboratory experiments in which matter is being strongly compressed e.g. by high-power lasers.…
Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally-excited…
In this work we develop a theory of correlated many-electron dynamics dressed by the presence of a finite-temperature harmonic bath. The theory is based on the ab-initio Hamiltonian, and thus well-defined apart from any phenomenological…
We use quantum Monte Carlo (QMC) simulations to study the combined effects of harmonic confinement and temperature for bosons in a two dimensional optical lattice. The scale invariant, finite temperature, state diagram is presented for the…
In this article, we present an emerging field of quantum chemistry at finite temperature. We discuss its recent developments on both theoretical and experimental fronts.We describe and analyze several experimental investigations related to…
By combining conventional finite-temperature many-body perturbation theory with cluster expansions, we develop a systematic method to carry out high order arbitrary temperature perturbative calculations on the computer. The method is well…
The partition function of a relativistic invariant quantum field theory is expressed by its vacuum energy calculated on a spatial manifold with one dimension compactified to a 1-sphere $S^1 (\beta)$, whose circumference $\beta$ represents…
A detailed calculation of the real part of the finite temperature dynamic susceptibility of the free Bose gas is presented. After a short discussion on the different ways in which it can be calculated for temperatures above and below the…
We investigate the convergence properties of finite-temperature perturbation theory by considering the mathematical structure of thermodynamic potentials using complex analysis. We discover that zeros of the partition function lead to poles…
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which…
The partition function of two-dimensional solitons in a heat bath of mesons is worked out to one-loop. For temperatures large compared to the meson mass, the free energy is dominated by the meson-soliton bound states and the zero modes, a…
In this paper we develop a quantum algorithm to realize finite temperature simulation on a quantum computer. As quantum computers use real-time evolution we did not use the imaginary time methods popular on classical algorithms. Instead, we…
The partition function, $U$, the number of available states in an atom or molecules, is crucial for understanding the physical state of any astrophysical system in thermodynamic equilibrium. There are surprisingly few {\em useful}…
We demonstrate that the time-dependent projected Gross-Pitaevskii equation derived earlier [Davis, et al., J. Phys. B 34, 4487 (2001)] can represent the highly occupied modes of a homogeneous, partially-condensed Bose gas. We find that this…
We study a dilute and ultracold Bose gas of interacting atoms by using an effective field theory which takes account finite-range effects of the inter-atomic potential. Within the formalism of functional integration from the grand canonical…
While the zero-temperature properties of harmonically trapped cold few-atom systems have been discussed fairly extensively over the past decade, much less is known about the finite-temperature properties. Working in the canonical ensemble,…
With the integral representation of Bose functions, the Bose-Einstein condensation of non-interacting bosons in a three-dimensional harmonic trap was studied. The relation between the particle number and its phase transition temperature was…