Related papers: Canonical quantum observables for molecular system…
In the second part of this paper in micro canonical ensemble the new numerical approach for consideration of quantum dynamics and calculations of the average values of quantum operators and time correlation functions in the Wigner…
We solve a problem, which while not fitting into the usual paradigm, can be viewed as a quantum computation. Suppose we are given a quantum system described by an N dimensional Hilbert space with a Hamiltonian of the form $E |w >< w|$ where…
John Bell once argued that one ought to select, out of the 'observables' of quantum theory, some subset of 'beables' that can be consistently ascribed determinate values. Moreover, this subset should be selected so as to guarantee (among…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
Probes that measure the local thermal properties of systems out of equilibrium are emerging as new tools in the study of nanoscale systems. One can then measure the temperature of a probe that is weakly coupled to a bias-driven system. By…
Due to the exponential growth of the state space of coupled quantum systems it is not possible, in general, to numerically store the state of a very large number of quantum systems within a classical computer. We demonstrate a method for…
The determination of ground state properties of quantum systems is a fundamental problem in physics and chemistry, and is considered a key application of quantum computers. A common approach is to prepare a trial ground state on the quantum…
Measuring properties of quantum systems is a fundamental problem in quantum mechanics. We provide a simple method for estimating the expectation value of observables with an unknown quantum state. The idea is to use a data structure to…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
We formulate quantum mechanics in spacetimes with real-order fractional geometry and more general factorizable measures. In spacetimes where coordinates and momenta span the whole real line, Heisenberg's principle is proven and the…
Classical simulation of quantum systems plays an important role in the study of many-body phenomena and in the benchmarking and verification of quantum technologies. Exact simulation is often limited to small systems because the dimension…
An extended variational principle providing the equations of motion for a system consisting of interacting classical, quasiclassical and quantum components is presented, and applied to the model of bilinear coupling. The relevant dynamical…
We consider the semiclassical limit of quantum systems with a Hamiltonian given by the Weyl quantization of an operator valued symbol. Systems composed of slow and fast degrees of freedom are of this form. Typically a small dimensionless…
The grand canonical formalism is employed to study the thermodynamic structure of a model displaying a quantum phase transition when studied with respect to the canonical formalism. A numerical survey shows that the grand partition function…
We give a causal inference scheme using quantum observations alone for a case with both temporal and spatial correlations: a bipartite quantum system with measurements at two times. The protocol determines compatibility with 5 causal…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
A new variational basis with well-behaved local approximation properties and multiple output is proposed for Coulomb systems. The trial function has proper behaviour at all Coulomb centres. Nonlinear asymptotic parameters are introduced…
The standard model of the quantum theory of measurement is based on an interaction Hamiltonian in which the observable-to-be-measured is multiplied with some observable of a probe system. This simple Ansatz has proved extremely fruitful in…
We initiate the systematic study of experimental quantum physics from the perspective of computational complexity. To this end, we define the framework of quantum algorithmic measurements (QUALMs), a hybrid of black box quantum algorithms…
A new and computationally viable full quantum version of line shape theory is obtained in terms of a mixed Weyl symbol calculus. The basic ingredient in the collision--broadened line shape theory is the time dependent dipole autocorrelation…