Related papers: Testing the quasicentroid molecular dynamics metho…
Quantum states can be described equivalently by density matrices, Wigner functions or quantum tomograms. We analyze the accuracy and performance of three related semiclassical approaches to quantum dynamics, in particular with respect to…
We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis, and apply it to molecular systems with Gaussian basis sets. QMC methods in general scale favorably with system…
In this paper, we explore (2+1)D quantum electrodynamics (QED) at finite density on a quantum computer, including two fermion flavors. Our method employs an efficient gauge-invariant ansatz together with a quantum circuit structure that…
This paper proposes a mode multigrid (MMG) method, and applies it to accelerate the convergence of the steady state flow on unstructured grids. The dynamic mode decomposition (DMD) technique is used to analyze the convergence process of…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
We present detailed numerical simulations of semiclassical and quantum spectra of a cavity quantum electrodynamics system consisting of a single three-level atom in $\Lambda$-configuration with one of its transitions strongly interacting…
We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward non-harmonic quantization by slowly switching on the actual…
The method of analytical continuation from imaginary to real chemical potential is tested in 2-color QCD. In comparison to previous studies in the same theory, an exact updating algorithm is used and simulations are performed closer to the…
QCD at large density reveals a rich phase structure, ranging from a potential critical end point and inhomogeneous phases or moat regimes to color superconducting ones with competing order effects. Resolving this region in the phase diagram…
We apply a recently developed quasi-diabatic (QD) scheme to the symmetric quasi-classical (SQC) approach for accurate quantum dynamics propagation. By using the adiabatic states as the quasi-diabatic states during a short-time quantum…
Quasi-elastic neutron scattering (QENS) probes atomic and molecular motion on length and time scales central to catalysis, energy materials, and gas adsorption. However, conventional analytical fitting of QENS spectra often fails to…
A strongly coupled quark-gluon plasma (QGP) of heavy constituent quasi-particles is studied by a path-integral Monte-Carlo method. This approach is a quantum generalization of the model developed by Gelman, Shuryak and Zahed. It is shown…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…
The theory of the strong interactions, Quantum Chromodynamics (QCD), has been addressed by a variety of non-perturbative techniques over the decades since its introduction. We have investigated Hamiltonian formulations with different…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
Quasiperiodic systems are important space-filling ordered structures, without decay and translational invariance. How to solve quasiperiodic systems accurately and efficiently is of great challenge. A useful approach, the projection method…
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…
The quasi-chemical organization of the potential distribution theorem -- molecular quasi-chemical theory (QCT) -- enables practical calculations and also provides a conceptual framework for molecular hydration phenomena. QCT can be viewed…
We apply to a liquid of linear molecules the semischematic mode-coupling model, previously introduced to describe the center of mass (COM) slow dynamics of a network-forming molecular liquid. We compare the theoretical predictions and…