Related papers: Finite temperature electronic simulations beyond t…
The theoretical model proposed by Einstein to describe the phononic specific heat of solids as a function of temperature consists the very first application of the concept of energy quantization to describe the physical properties of a real…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
This article presents a study of the grand canonical Bose-Einstein (BE) statistics for a finite number of particles in an arbitrary quantum system. The thermodynamical quantities that identify BE condensation -- namely, the fraction of…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
Path integral Monte Carlo with Green's function analysis allows the sampling of quantum mechanical properties of molecules at finite temperature. While a high-precision computation of the energy of the Born-Oppenheimer surface from path…
Using the finite-temperature path integral Monte Carlo method, we investigate dilute, trapped Bose gases in a quasi-two dimensional geometry. The quantum particles have short-range, s-wave interactions described by a hard-sphere potential…
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…
We investigate the magnetic behavior of finite-temperature repulsive two-component Bose mixtures by means of exact path-integral Monte-Carlo simulations. Novel algorithms are implemented for the free energy and the chemical potential of the…
The ability to accurately predict the finite temperature properties of realistic quantum solids is central to uncovering new phases and engineering materials with novel properties. Nonetheless, there remain comparatively few many-body…
We present numerically exact inchworm quantum Monte Carlo results for the real-time dynamics of the spin polarization in the sub-Ohmic spin-boson model at finite temperature. We focus in particular on the localization and coherence behavior…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
In this work, we present a compact analytical approximation for the quantum partition function of systems composed of quantum oscillators. The proposed formula is general and applicable to an arbitrary number of oscillators described by a…
We show how to extend the standard functional approach to bosonisation, based on a decoupling change of path-integral variables, to the case in which a finite temperature is considered. As examples, in order to both illustrate and check the…
In solving the problem of finding a temperature distribution which, at zero temperature, corresponds to superfluidity, i.e., to nonzero energy, the author tried to quantize free energy. This was done on the basis of supersecondary…
This paper presents a novel theoretical model to simulate the Unruh temperature by relating it to the critical temperature of multiple Bose-Einstein thermal baths. These thermal baths are conceptualized as snapshots of a Bose-Firework…
In the present work we are studying a bosonic quantum field system at finite temperature, and at zero and non-zero chemical potential. For a simple spatial partition we derive the corresponding mutual information, a quantity that measures…
We develop a variational approach at finite temperature that incorporates many-body correlation self-consistently. The grand potential is constructed in terms of Green's function expressed by the variational parameters. We apply this…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
In this article, we present emerging fields of quantum chemistry at finite temperature. We discuss its recent developments on both experimental and theoretical fronts. First, we describe several experimental investigations related to the…