Related papers: Quantum Simulation of non-Born-Oppenheimer dynamic…
We present the non-Markovian generalization of the widely used stochastic Schrodinger equation. Our result allows to describe open quantum systems in terms of stochastic state vectors rather than density operators, without approximation.…
We provide a unified method for obtaining upper bounds for certain functional integrals appearing in quantum mechanics and non-relativistic quantum field theory, functionals of the form $E\left[\exp(A_T)\right]$, the (effective) action…
We present a way for calculating the Lagrangian path integral measure directly from the Hamiltonian Schwinger--Dyson equations. The method agrees with the usual way of deriving the measure, however it may be applied to all theories, even…
Path integral molecular dynamics (PIMD) has been successfully applied to perform simulations of large bosonic systems in a recent work (Hirshberg et al., PNAS, 116, 21445 (2019)). In this work we extend PIMD techniques to study Green's…
The standard solution of the Schroedinger equation for the hydrogen atom is analyzed. Comparing with the recently established internal properties of electrons it is found, that these solutions cannot be seen as physically valid states of…
Prof. Bonitz and his collaborators have made seminal contributions to the study of the uniform electron fluid and the electron-proton fluid, viz., hydrogen, in using {\it ab initio} simulations, as reflected in this festschrift. Here we…
In this article we have developed a formalism to obtain the solution of Schroedinger equation in a non-inertial frame. The frame is moving relative to an inertial frame with an acceleration. The formulation has been developed using…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
We formulate a new quantum equivalence principle by which a path integral for a particle in a general metric-affine space is obtained from that in a flat space by a non-holonomic coordinate transformation. The new path integral is free of…
Recently a new formulation of quantum mechanics has been suggested which is based on the concept of signed particles, that is, classical objects provided with a position, a momentum and a sign simultaneously. In this paper, we comment on…
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…
The simulation of non-Markovian quantum dynamics plays an important role in the understanding of charge and exciton dynamics in the condensed phase environment, and yet it remains computationally expensive on classical computers. We have…
The use of variational method in functional integral approach is discussed for fermion and boson systems with Coulomb interaction. The formal general expression of thermodynamic potential is obtained by Feynman path integral technique and…
The Born-Oppenheimer potential for the $^1\Sigma_g^+$ state of H$_2$ is obtained in the range of 0.1 -- 20 au, using analytic formulas and recursion relations for two-center two-electron integrals with exponential functions. For small…
We use the Feynman path integral approach to nonrelativistic quantum mechanics twofold. First, we derive the lagrangian for a spinless particle moving in a uniformly but not necessarily constantly accelerated reference frame; then, applying…
Quantum dynamics, typically expressed in the form of a time-dependent Schr\"odinger equation with a Hermitian Hamiltonian, is a natural application for quantum computing. However, when simulating quantum dynamics that involves the emission…
Vacuum polarization corrections to the energy levels of bound electrons are calculated using a perturbative path integral formalism. We apply quantum electrodynamics in a framework which treats the strong binding nuclear field to all…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…