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Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We discuss recent advances in large-scale quantum mechanical (QM) modeling of biochemical systems that have…
This paper presents a summary of the current status of determinations of the strong coupling constant alpha_s. A detailed description of the definition, scale dependence and inherent theoretical ambiguities is given. The various physical…
Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of two such methods, namely, diffusion Monte Carlo (DMC) and…
Quantum forces are long-range interactions originating from vacuum fluctuations of mediator fields. Such forces inevitably arise between ordinary matter particles whenever they couple to light mediator species. Conventional computations of…
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a…
Various mechanisms have been put forward for cuprate superconductivity, which fit largely into two camps: spin-fluctuation and electron-phonon (el-ph) mechanisms. However, in spite of a large effort, electron-phonon interactions are not…
Stability issues with reinforcement learning methods persist. To better understand some of these stability and convergence issues involving deep reinforcement learning methods, we examine a simple linear quadratic example. We interpret the…
Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces for the fluxional ethanol molecule at room temperature by…
We present a numerical study comparing semiclassical and quantum models of a damped, strongly interacting cavity QED system composed of a single two-level atom interacting with a single quantized cavity mode driven externally by a tunable…
The methodology based on the association of the Variational Method with Supersymmetric Quantum Mechanics is used to evaluate the energy states of the confined hydrogen atom.
Due to critical environmental issues there is a pressing need to switch from current refrigeration methods based on compression of greenhouse gases to novel solid-state cooling technologies. Solid-state cooling capitalizes on the thermal…
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
Ensemble methods have been widely applied in Reinforcement Learning (RL) in order to enhance stability, increase convergence speed, and improve exploration. These methods typically work by employing an aggregation mechanism over actions of…
The behavior of an atom in a molecule, liquid or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be $learned$ efficiently with high-fidelity from benchmark…
A comparative study of fracture in Al is carried out by using quantum mechanical and empirical atomistic description of atomic interaction at crack tip. The former is accomplished with the density functional theory (DFT) based…
In recent years Quantum Monte Carlo techniques provided to be a valuable tool to study strongly interacting Fermi gases at zero temperature. We have used QMC methods to investigate several properties of the two-components Fermi gas at…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
The quasicontinuum (QC) method, originally proposed by Tadmor, Ortiz and Phillips in 1996, is a computational technique that can efficiently handle regular atomistic lattices by combining continuum and atomistic approaches. In the present…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…