Related papers: Nuclear quantum effects in molecular dynamics simu…
There are several important solid-state systems, such as defects in solids, superconducting circuits and molecular qubits, for attractive candidates of quantum computations. Molecular qubits, which benefit from the power of chemistry for…
An efficient sampling method, the pmmLang+RBM, is proposed to compute the quantum thermal average in the interacting quantum particle system. Benefiting from the random batch method (RBM), the pmmLang+RBM reduces the complexity due to the…
The recent capability to use THz pulses to control the nuclear quantum degrees of freedom in crystals has opened promising avenues for the advanced manipulation of material properties. While numerical approaches exist for studying the time…
We derive quantum kinetic equations for fermions in a homogeneous time-dependent background in presence of decohering collisions, by use of the Schwinger-Keldysh CTP-formalism. The quantum coherence (between particles and antiparticles) is…
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to…
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…
Recently, fictitious identical particles have provided a promising way to overcome the fermion sign problem and have been used in path integral Monte Carlo (PIMC) to accurately simulate warm dense matter with up to 1000 electrons (T.…
The equations of time-dependent density functional theory are derived, via the expression for the quantum weak value, from ring polymer quantum theory using a symmetry between time and imaginary time. The imaginary time path integral…
Quantum hydrodynamic theory (QHT) can describe some of the characteristic features of quantum electron dynamics that appear in metallic nanostructures, such as spatial nonlocality, electron spill-out, and quantum tunneling. Furthermore,…
The self-consistent quasiparticle RPA (SCQRPA) is constructed to study the effects of fluctuations on pairing properties in nuclei at finite temperature and z-projection M of angular momentum. Particle-number projection (PNP) is taken into…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
We investigate the motion of a colloidal particle driven out of equilibrium by an external torque. We use the molecular dynamics simulation that is alternative to the numerical integration approach based on the Langevin equation and is…
We present a study of vibrational quenching and chemical processes of molecular ions immersed in an ultracold atomic gas by means of the quasi-classical trajectory (QCT) method. In particular, BaRb$^+(v)$ + Rb collisions are studied at cold…
We study the heat statistics of a quantum Brownian motion described by the Caldeira-Leggett model. By using the path integral approach, we introduce a novel concept of the quantum heat functional along every pair of Feynman paths. This…
Noise is ubiquitous in real quantum systems, leading to non-Hermitian quantum dynamics, and may affect the fundamental states of matter. Here we report in experiment a quantum simulation of the two-dimensional non-Hermitian quantum…
A quantum system coupled to a bath at some fixed, finite temperature converges to its Gibbs state. This thermalization process defines a natural, physically-motivated model of quantum computation. However, whether quantum computational…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
Problems connected with non-Hamiltonian nature of low energy nucleon dynamics in the effective field theory (EFT) of nuclear forces is investigated by using the formalism of the generalized quantum dynamics (GQD) developed in [J. Phys. A,…
Physics-Informed Neural Networks (PINNs) have emerged as a promising approach for solving partial differential equations (PDEs) by embedding the governing physics into the loss function associated with a deep neural network. In this work, a…
We develop a new semiclassical approach, which starts with the density matrix given by the Euclidean time path integral with fixed coinciding endpoints, and proceed by identifying classical (minimal Euclidean action) path, to be referred to…