Related papers: An Application of Transfer Hamiltonian Quantum Mec…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
Decoherence of a quantum system (which then starts to display classical features) results from the interaction of the system with the environment, and is well described in the framework of the theory of continuous quantum measurements…
A method for storing quantum information is presented for $3$-level atomic systems interacting dipolarly with a single radiation field. The method involves performing simple local SU(2) rotations on the Hamiltonian. Under equal detuning,…
In this paper, we aim to broaden the spectrum of possible applications of quantum computers and use their capabilities to investigate effects in cavity quantum electrodynamics ("cavity QED"). Interesting application examples are material…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
After giving an outline of the quantization scheme based on the microscopic Hopfield model of a dielectric bulk material, we show how the classical phenomenological Maxwell equations of the electromagnetic field in the presence of…
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent…
In this work, we develop a mathematical framework to model a quantum system whose Hamiltonian may depend on the state of changing environment, that evolves according to a Markovian process. When the environment changes its state, the…
Simulating plasma physics on quantum computers is difficult because most problems of interest are nonlinear, but quantum computers are not naturally suitable for nonlinear operations. In weakly nonlinear regimes, plasma problems can be…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
Quantum computing employs controllable interactions to perform sequences of logical gates and entire algorithms on quantum registers. This paradigm has been widely explored, e.g., for simulating dynamics of manybody systems by decomposing…
The construction of quantum computer simulators requires advanced software which can capture the most significant characteristics of the quantum behavior and quantum states of qubits in such systems. Additionally, one needs to provide valid…
First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…
Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work, ultra-cold fermionic atoms have been proposed for these purposes by showing…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
We show that the effect of a Gaussian Bosonic environment linearly coupled to a quantum system can be simulated by a stochastic Lindblad master equation characterized by a set of ancillary Bosonic modes initially at zero temperature and…