Related papers: Numerical Classical and Quantum Mechanical simulat…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
A classical computer simulating Schrodinger dynamics of a quantum system requires resources which scale exponentially with the size of the system, and is regarded as inefficient for such purposes. However, a quantum computer made up of a…
Recent experiments suggest that excitonic degrees of freedom play an important role in precipitating the charge density wave (CDW) transition in $1T$-$\mathrm{TiSe}_2$. Through systematic calculations of the electronic and phonon spectrum…
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
The dynamics of a closed quantum system is often studied with the direct evolution of the Schrodinger equation. In this paper, we propose that the gauge choice (i.e. degrees of freedom irrelevant to physical observables) of the Schrodinger…
A well known procedure to get quantum hydrodynamical models for charge transport is to resort to the Wigner equations and deduce the hierarchy of the moment equations as in the semiclassical approach. If one truncates the moment hierarchy…
In this paper a formalism for studying the dynamics of quantum systems coupled to classical spin environments is reviewed. The theory is based on generalized antisymmetric brackets and naturally predicts open-path off-diagonal geometric…
Conductance-voltage characteristics (CVCs) for non-symmetric tunnel junctions between $d$-wave superconductors with charge-density waves (CDWs) and normal metals were calculated. It was shown that they have a V-like form at small voltages…
Quantum simulations of High Energy Physics, and especially of gauge theories, is an emerging and exciting direction in quantum simulations. However, simulations of such theories, compared to simulations of condensed matter physics, must…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
We theoretically consider charge transport through two quantum dots coupled in series. The corresponding full counting statistics for noninteracting electrons is investigated in the limits of sequential and coherent tunneling by means of a…
Simulating large-scale coupled-oscillator systems presents substantial computational challenges for classical algorithms, particularly when pursuing first-principles analyses in the thermodynamic limit. Motivated by the quantum algorithm…
Gauge theories are fundamental to our understanding of interactions between the elementary constituents of matter as mediated by gauge bosons. However, computing the real-time dynamics in gauge theories is a notorious challenge for…
Physical systems that dissipate, mix and develop turbulence also irreversibly transport statistical density. In statistical physics, laws for these processes have a mathematical form and tractability that depends on whether the description…
We study thermodynamic properties and the electrical conductivity of dense hydrogen and deuterium using three methods: classical reactive Monte Carlo (REMC), direct path integral Monte Carlo (PIMC) and a quantum dynamics method in the…
Quantum mechanics has been formulated in phase space, with the Wigner function as the representative of the quantum density operator, and classical mechanics has been formulated in Hilbert space, with the Groenewold operator as the…
In this paper, we aim to broaden the spectrum of possible applications of quantum computers and use their capabilities to investigate effects in cavity quantum electrodynamics ("cavity QED"). Interesting application examples are material…
This paper develops practical summation techniques in ZXW calculus to reason about quantum dynamics, such as unitary time evolution. First we give a direct representation of a wide class of sums of linear operators, including arbitrary…