Related papers: Ab initio quantum embedding at finite temperature …
We introduce a temperature-dependent parameterization in the modified embedded-atom method and combine it with molecular dynamics to simulate the diverse physical properties of the \delta - and \epsilon - phases of elemental plutonium. The…
While the ability to measure low temperatures accurately in quantum systems is important in a wide range of experiments, the possibilities and the fundamental limits of quantum thermometry are not yet fully understood theoretically. Here we…
Numerical implementation of an explicit phonon bath requires a large number of oscillator modes in order to maintain oscillators at the initial temperature when modeling energy relaxation processes. An additional thermalization algorithm…
Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
We consider a discrete quantum system coupled to a finite bath, which may consist of only one particle, in contrast to the standard baths which usually consist of continua of oscillators, spins, etc. We find that such finite baths may…
We construct a finite bath with variable temperature for quantum thermodynamic simulations in which heat flows between a system $\mathcal{S}$ and the bath environment $\mathcal{E}$ in time evolution of an initial $\mathcal{SE}$ pure state.…
An FFT-based algorithm is developed to simulate the propagation of elastic waves in heterogeneous $d$-dimensional rectangular shape domains. The method allows one to prescribe the displacement as a function of time in a subregion of the…
We present an algebraic, nondiagrammatic derivation of finite-temperature second-order many-body perturbation theory [FT-MBPT(2)], using techniques and concepts accessible to theoretical chemical physicists. We give explicit expressions not…
We present a quantum thermometry method utilizing an optomechanical system composed of an optical field coupled to a mechanical resonator for measuring the unknown temperature of a thermal bath. To achieve this, we connect a thermal bath to…
We investigate the properties of impenetrable bosons confined in a one-dimensional lattice at finite temperature in the presence of an additional incommensurate periodic potential. Relying on the exact Fermi-Bose mapping, we study the…
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
We study the emergence over time of a universal, uniform distribution of quantum states supported on a finite subsystem, induced by projectively measuring the rest of the system. Dubbed deep thermalization, this phenomenon represents a form…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
We study finite-temperature Dynamical Quantum Phase Transitions (DQPTs) by means of the fidelity and the interferometric Loschmidt Echo (LE) induced metrics. We analyse the associated dynamical susceptibilities (Riemannian metrics), and…
Density matrix embedding theory (DMET) [Phys. Rev. Lett.2012, 109, 186404] has been demonstrated as an efficient wave-function-based embedding method to treat extended systems. Despite its success in many quantum lattice models, the…
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…
The finite element method is widely used in simulations of various fields. However, when considering domains whose extent differs strongly in different spatial directions a finite element simulation becomes computationally very expensive…
Recently a number of theoretical studies of the uniform electron gas (UEG) at finite temperature have appeared that are of relevance for dense plasmas, warm dense matter and laser excited solids and thermodynamic density functional theory…