Related papers: Post-Hartree-Fock method in Quantum Chemistry for …
The previously proposed Heisenberg-type relation $ E_c t_c >> \hbar {\cal C}$ for the energy used by a quantum computer, the total computation time and the logical ("classical") complexity of the problem is verified for the following…
Future quantum computers are anticipated to be able to perform simulations of quantum many-body systems and quantum field theories that lie beyond the capabilities of classical computation. This will lead to new insights and predictions for…
Quantum computers have demonstrated utility in simulating quantum systems beyond brute-force classical approaches. As the community builds on these demonstrations to explore using quantum computing for applied research, algorithms and…
Accurate and scalable methods for computational quantum chemistry can accelerate research and development in many fields, ranging from drug discovery to advanced material design. Solving the electronic Schrodinger equation is the core…
While recent progress in quantum hardware open the door for significant speedup in certain key areas (cryptography, biology, chemistry, optimization, machine learning, etc), quantum algorithms are still hard to implement right, and the…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
We describe the problems of quantum chemistry, the intuition behind classical heuristic methods used to solve them, a conjectured form of the classical complexity of quantum chemistry problems, and the subsequent opportunities for quantum…
Quantum computers promise to efficiently solve not only problems believed to be intractable for classical computers, but also problems for which verifying the solution is also considered intractable. This raises the question of how one can…
Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure…
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…
The NSF Workshop in Quantum Information and Computation for Chemistry assembled experts from directly quantum-oriented fields such as algorithms, chemistry, machine learning, optics, simulation, and metrology, as well as experts in related…
Computing excited states of many-body quantum Hamiltonians is a fundamental challenge in computational physics and chemistry, with state-of-the-art methods broadly classified into variational (critical point search) and linear response…
Accurate models for open quantum systems -- quantum states that have non-trivial interactions with their environment -- may aid in the advancement of a diverse array of fields, including quantum computation, informatics, and the prediction…
To obtain the basis for combining various many-body techniques to QED in a consistent manner, we investigate the theory of quantum electrodynamical self-consistent fields. The reserch interest was born mainly of the electronic structure…
As the search continues for useful applications of noisy intermediate scale quantum devices, variational simulations of fermionic systems remain one of the most promising directions. Here, we perform a series of quantum simulations of…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
Quantum computation appears to offer significant advantages over classical computation and this has generated a tremendous interest in the field. In this thesis we consider the application of quantum computers to scientific computing and…
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space,…