Related papers: Dynamics on Multiple Potential Energy Surfaces: Qu…
Triatomic molecule RaOH combines the advantages of laser-coolability and the spectrum with close opposite-parity doublets. This makes it a promising candidate for experimental study of the $\mathcal{P}$,$\mathcal{T}$-violation. Previous…
Computationally intractable tasks are often encountered in physics and optimization. Such tasks often comprise a cost function to be optimized over a so-called feasible set, which is specified by a set of constraints. This may yield, in…
An investigation to optimize the application of the third-generation charge optimized many-body (COMB3) interatomic potential and associated input parameters was carried out through the study of solid-liquid interactions in classical…
In this paper, we extend a method recently reported [Phys. Rev. E 87, 042921 (2012)] for the calculation of the eigestates of classically highly chaotic systems to cases of mixed dynamics, i.e. those presenting regular and irregular motions…
We discuss the possibility of defining an emergent local temperature in extended quantum many-body systems evolving out of equilibrium. For the most simple case of free-fermionic systems, we give an explicit formula for the effective…
Several protocols are proposed to build continuous energy surfaces of many-body quantum systems, regarding both energy and states. The standard variational principle is augmented with constraints on state overlap, ensuring arbitrary…
The nonrelativistic energies of the homonuclear ion T$_2^+$ are calculated for the ground state using the Lagrange-mesh method as was done for the isotopomers H$_2^+$ and D$_2^+$ ({\it J. Phys. B: At. Mol. Opt. Phys.} {\bf 45} 065101 and…
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…
We introduce a computational framework for simulating non-adiabatic vibronic dynamics on circuit quantum electrodynamics (cQED) platforms. Our approach leverages hybrid oscillator-qubit quantum hardware with mid-circuit measurements and…
We present a simple model for the turbulent kinetic energy behavior of subsonic plasma turbulence undergoing isotropic three-dimensional compression, such as may exist in various inertial confinement fusion experiments or astrophysical…
Simulating quantum systems in a finite volume is a powerful theoretical tool to extract information about them. Real-world properties of the system are encoded in how its discrete energy levels change with the size of the volume. This…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
The intrinsic energy minimization in dynamical systems offers a valuable tool for minimizing the objective functions of computationally challenging problems in combinatorial optimization. However, most prior works have focused on mapping…
Multi-dimensional spectroscopy represents a particularly insightful tool for investigating the interplay of nuclear and electronic dynamics, which plays an important role in a number of photophysical processes and photochemical reactions.…
An exact stochastic model for the thermalisation of quantum states is proposed. The model has various physically appealing properties. The dynamics are characterised by an underlying Schrodinger evolution, together with a nonlinear term…
Hybrid dynamical systems have proven to be a powerful modeling abstraction, yet fundamental questions regarding the dynamical properties of these systems remain. In this paper, we develop a novel class of relaxations which we use to recover…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…
Preparing thermal states on a quantum computer can have a variety of applications, from simulating many-body quantum systems to training machine learning models. Variational circuits have been proposed for this task on near-term quantum…
An octopus program is demonstrated to generate electron energy levels in three-dimensional geometrical potential wells. The wells are modeled to have shapes similar to cone, pyramid and truncated-pyramid. To simulate the electron energy…
In the book the mathematical methods of nuclear cross sections and phases of elastic scattering, energy and characteristics of bound states in two- and three-particle nuclear systems, when the potentials of interaction contain not only…