Related papers: The Q-AMOEBA (CF) Polarizable Potential
To accurately model the electron density and polarization, a polarizable multipole (PM) model using the AMOEBA force field has been introduced \cite{Ren:2003, Shi:2013} recently. In the AMOEBA force field, the traditional point atomic…
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…
The first experimental demonstration of an adaptive quantum state estimation (AQSE) is reported. The strong consistency and asymptotic efficiency of AQSE have been mathematically proven [ A. Fujiwara J. Phys. A 39 12489 (2006)]. In this…
Our previously introduced QTPIE (charge transfer with polarization current equilibration) model (J. Chen and T. J. Martinez, Chem. Phys. Lett. 438, 315 (2007)) is a fluctuating-charge model with correct asymptotic behavior. Unlike most…
Among variational quantum algorithms designed for NISQ devices, ADAPT-VQE stands out for its robustness against barren plateaus, particularly in estimating molecular ground states. On the other hand, counterdiabatic algorithms have shown…
We investigate the effect of nuclear quantum effects (NQEs) of hydrogen atoms on the elasticity of ice VII at high pressure and ambient temperature conditions using ab initio path-integral molecular dynamics (PIMD) calculations. We find…
A new model of nonlinear charged quantum relativistic fluids is presented. This model can be discretized into Discrete Time Quantum Walks (DTQWs), and a new hybrid (quantum-classical) algorithm for implementing these walks on NISQ devices…
The theory relevant to the study of matter in equilibrium with the radiation field is thermal quantum electrodynamics (TQED). We present a formulation of the theory, suitable for non relativistic fluids, based on a joint functional integral…
"Alchemical" interpolation paths, i.e.~coupling systems along fictitious paths that without realistic correspondence, are frequently used within materials and molecular modeling and simulation protocols for the estimation of relative…
We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with respect to system size. Furthermore, we investigate…
Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty years ago and only slightly modified…
We propose an approach that enables implementation of anyonic quantum computation in systems of antidots in the two-dimensional electron liquid in the FQHE regime. The approach is based on the adiabatic transfer of FQHE quasiparticles in…
We propose a physically based analytical compact model to calculate Eigen energies and Wave functions which incorporates penetration effect. The model is applicable for a quantum well structure that frequently appears in modern nano-scale…
Quantum computing promises to efficiently and accurately solve many important problems in quantum chemistry which elude classical solvers, such as the electronic structure problem of highly correlated materials. Two leading methods in…
Explicit results for various quantum thermodynamic function (QTF) of a charged magneto-oscillator coupled to a heat bath at arbitrary temperature are demonstrated in this paper. Discernible expressions for different QTF in the two limits of…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
A frequency-dependent extension of the polarizable force field ``Atom-Condensed Kohn-Sham density functional theory approximated to the second-order'' (ACKS2) [J. Chem. Phys. 141, 194114 (2014)] is proposed, referred to as ACKS2$\omega$.…
Quantum thermalization in contemporary quantum devices, in particular quantum computers, has recently attracted significant theoretical interest. Unusual thermalization processes, such as the Quantum Mpemba Effect (QME), have been explored…
In this work we explore how quantum scientific machine learning can be used to tackle the challenge of weather modelling. Using parameterised quantum circuits as machine learning models, we consider two paradigms: supervised learning from…