Related papers: How accurate is molecular dynamics?
A Lagrangian generalization of time-reversible Born-Oppenheimer molecular dynamics [Niklasson et al., Phys. Rev. Lett. vol. 97, 123001 (2006)] is proposed. The Lagrangian includes extended electronic degrees of freedom as auxiliary…
A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…
While Born-Oppenheimer molecular dynamics (BOMD) has been widely studied by resorting to powerful methods in mathematical analysis, this paper presents a geometric formulation in terms of Hamilton's variational principle and…
Quantum trajectory calculations for electrons are a useful tool in the field of molecular dynamics, e.g. to understand processes in ultrafast spectroscopy. They have, however, two limitation: On the one hand, such calculations are typically…
It is noted that the Schrodinger equation with any self-adjoint Hamiltonian is unitary equivalent to a set of non-interacting classical harmonic oscillators and in this sense any quantum dynamics is completely integrable. Higher order…
A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential,…
We present a super-polynomial improvement in the precision scaling of quantum simulations for coupled classical-quantum systems in this paper. Such systems are found, for example, in molecular dynamics simulations within the…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
Quantum mechanics predicts correlation between spacelike separated events which is widely argued to violate the principle of Local Causality. By contrast, here we shall show that the Schr\"odinger equation with Born's statistical…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
We introduce a new way to study molecular evolution within well-established Hamilton-Jacobi formalism, showing that for a broad class of fitness landscapes it is possible to derive dynamics analytically within the $1/N$-accuracy, where $N$…
The use of Bohmian mechanics as a practical tool for modeling non-relativistic quantum phenomena of matter provides clear evidence of its success, not only as a way to interpret the foundations of quantum mechanics, but also as a…
The dynamics of entanglement and uncertainty relation is explored by solving the time-dependent Schr\"{o}dinger equation for coupled harmonic oscillator system analytically when the angular frequencies and coupling constant are arbitrarily…
We consider quantum dynamics of systems with fast spatial modulation of the Hamiltonian. Employing the formalism of supersymmetric quantum mechanics and decoupling fast and slow spatial oscillations we demonstrate that the effective…
Statistical mechanics of the discrete nonlinear Schr\"odinger equation is studied by means of analytical and numerical techniques. The lower bound of the Hamiltonian permits the construction of standard Gibbsian equilibrium measures for…
We demonstrate that the dynamics of an open quantum system can be calculated efficiently and with predefined error, provided a basis exists in which the system-environment interactions are local and hence obey the Lieb-Robinson bound. We…
Modified versions of the Schr\"{o}dinger equation have been proposed in order to incorporate the description of measurement processes into the mathematical structure of quantum theory. Typically, these proposals introduce new physical…
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…
We study the survival probability associated with a semi-classical matrix Shr\"odinger operator that models the predissociation of a general molecule in the Born-Oppenheimer approximation. We show that it is given by its usual…