Related papers: Hamiltonian replica-exchange in GROMACS: a flexibl…
Modern analog computers are ideally suited to solving large systems of ordinary differential equations at high speed with low energy consumtion and limited accuracy. In this article, we survey N-body physics, applied to a simple water model…
We investigate the problem of determining the Hamiltonian of a locally interacting open-quantum system. To do so, we construct model estimators based on inverting a set of stationary, or dynamical, Heisenberg-Langevin equations of motion…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Continuous unitary transformations can be used to diagonalize or approximately diagonalize a given Hamiltonian. In the last four years, this method has been applied to a variety of models of condensed matter physics and field theory. With a…
Hamiltonian splitting methods are an established technique to derive stable and accurate integration schemes in molecular dynamics, in which additional accuracy can be gained using force gradients. For rigid bodies, a tradition exists in…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
Simple constructions and protocols are demonstrated to allow the implementation of universal quantum computation on an arbitrarily large quantum system by controlling a fixed number of spins, vastly reducing the engineering requirements in…
An integrable Hamiltonian system presents monodromy if the action-angle variables cannot be defined globally. As a prototype of classical monodromy with azimuthal symmetry, we consider a linear molecule interacting with external fields and…
Eigenvalue transformations, which include solving time-dependent differential equations as a special case, have a wide range of applications in scientific and engineering computation. While quantum algorithms for singular value…
Hamiltonian dynamics has been applied to study the slip-stacking dynamics. The canonical-perturbation method is employed to obtain the second-harmonic correction term in the slip-stacking Hamiltonian. The Hamiltonian approach provides a…
The replica exchange molecular dynamics (REMD) approach is applied to four oligomeric peptide systems. At physiologically relevant temperature values REMD samples conformation space and aggregation transitions more efficiently than constant…
We propose dynamical control schemes for Hamiltonian simulation in many-body quantum systems that avoid instantaneous control operations and rely solely on realistic bounded-strength control Hamiltonians. Each simulation protocol consists…
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…
Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently in [Plattner et al, J. Chem. Phys. 135, 134111 (2011)] a method was proposed to implement infinite…
Charge-exchange $(d,{}^{2}\text{He})$ reactions in inverse kinematics at intermediate energies are a very promising method to investigate the Gamow-Teller transition strength in unstable nuclei. A simulation and analysis software based on…
We use the dynamical algebra of a quantum system and its dynamical invariants to inverse engineer feasible Hamiltonians for implementing shortcuts to adiabaticity. These are speeded up processes that end up with the same populations than…
The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…
Hamiltonian mechanics is an effective tool to represent many physical processes with concise yet well-generalized mathematical expressions. A well-modeled Hamiltonian makes it easy for researchers to analyze and forecast many related…
Variational integrators are momentum-preserving and symplectic numerical methods used to propagate the evolution of Hamiltonian systems. In this paper, we introduce a new class of variational integrators that achieve fourth-order…
We show that it is possible to uniquely reconstruct a generic many-body local Hamiltonian from a single pair of initial and final states related by time evolution with the Hamiltonian. We then propose a practical version of the protocol…