Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userRelating correlation measures: the importance of the energy gap
140
0
0.0
(
0
)
Added by
Carlos L. Benavides-Riveros
Publication date
2017
fields
Physics
and research's language is
English
Ask ChatGPT about the research
No Arabic abstract
The concept of correlation is central to all approaches that attempt the description of many-body effects in electronic systems. Multipartite correlation is a quantum information theoretical property that is attributed to quantum states independent of the underlying physics. In quantum chemistry, however, the correlation energy (the energy not seized by the Hartree-Fock ansatz) plays a more prominent role. We show that these two different viewpoints on electron correlation are closely related. The key ingredient turns out to be the energy gap within the symmetry-adapted subspace. We then use a few-site Hubbard model and the stretched H$_2$ to illustrate this connection and to show how the corresponding measures of correlation compare.
rate research
Read More
Recent practical approaches for the use of current generation noisy quantum devices in the simulation of quantum many-body problems have been dominated by the use of a variational quantum eigensolver (VQE). These coupled quantum-classical algorithms leverage the ability to perform many repeated measurements to avoid the currently prohibitive gate depths often required for exact quantum algorithms, with the restriction of a parameterized circuit to describe the states of interest. In this work, we show how the calculation of zero-temperature dynamic correlation functions defining the linear response characteristics of quantum systems can also be recast into a modified VQE algorithm, which can be incorporated into the current variational quantum infrastructure. This allows for these important physical expectation values describing the dynamics of the system to be directly converged on the frequency axis, and they approach exactness over all frequencies as the flexibility of the parameterization increases. The frequency resolution hence does not explicitly scale with gate depth, which is approximately twice as deep as a ground state VQE. We apply the method to compute the single-particle Greens function of ab initio dihydrogen and lithium hydride molecules, and demonstrate the use of a practical active space embedding approach to extend to larger systems. While currently limited by the fidelity of two-qubit gates, whose number is increased compared to the ground state algorithm on current devices, we believe the approach shows potential for the extraction of frequency dynamics of correlated systems on near-term quantum processors.
The field of quantum Hamiltonian complexity lies at the intersection of quantum many-body physics and computational complexity theory, with deep implications to both fields. The main object of study is the LocalHamiltonian problem, which is concerned with estimating the ground-state energy of a local Hamiltonian and is complete for the class QMA, a quantum generalization of the class NP. A major challenge in the field is to understand the complexity of the LocalHamiltonian problem in more physically natural parameter regimes. One crucial parameter in understanding the ground space of any Hamiltonian in many-body physics is the spectral gap, which is the difference between the smallest two eigenvalues. Despite its importance in quantum many-body physics, the role played by the spectral gap in the complexity of the LocalHamiltonian is less well-understood. In this work, we make progress on this question by considering the precise regime, in which one estimates the ground-state energy to within inverse exponential precision. Computing ground-state energies precisely is a task that is important for quantum chemistry and quantum many-body physics. In the setting of inverse-exponential precision, there is a surprising result that the complexity of LocalHamiltonian is magnified from QMA to PSPACE, the class of problems solvable in polynomial space. We clarify the reason behind this boost in complexity. Specifically, we show that the full complexity of the high precision case only comes about when the spectral gap is exponentially small. As a consequence of the proof techniques developed to show our results, we uncover important implications for the representability and circuit complexity of ground states of local Hamiltonians, the theory of uniqueness of quantum witnesses, and techniques for the amplification of quantum witnesses in the presence of postselection.
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but retains the computational scaling of traditional local or semi-local approximations. It therefore holds the promise of solving some of the delocalization problems that plague density-functional theory, while maintaining the computational efficiency that characterizes the Kohn-Sham equations. Furthermore, by using automatic differentiation, a capability present in modern machine-learning frameworks, we impose the exact mathematical relation between the exchange-correlation energy and the potential, leading to a fully consistent method. We demonstrate the feasibility of our approach by looking at one-dimensional systems with two strongly-correlated electrons, where density-functional methods are known to fail, and investigate the behavior and performance of our functional by varying the degree of non-locality.
Our goal is to clarify the relation between entanglement and correlation energy in a bipartite system with infinite dimensional Hilbert space. To this aim we consider the completely solvable Moshinskys model of two linearly coupled harmonic oscillators. Also for small values of the couplings the entanglement of the ground state is nonlinearly related to the correlation energy, involving logarithmic or algebraic corrections. Then, looking for witness observables of the entanglement, we show how to give a physical interpretation of the correlation energy. In particular, we have proven that there exists a set of separable states, continuously connected with the Hartree-Fock state, which may have a larger overlap with the exact ground state, but also a larger energy expectation value. In this sense, the correlation energy provides an entanglement gap, i.e. an energy scale, under which measurements performed on the 1-particle harmonic sub-system can discriminate the ground state from any other separated state of the system. However, in order to verify the generality of the procedure, we have compared the energy distribution cumulants for the 1-particle harmonic sub-system of the Moshinskys model with the case of a coupling with a damping Ohmic bath at 0 temperature.
Since the 30s the interatomic potential of the beryllium dimer Be$_2$ has been both an experimental and a theoretical challenge. Calculating the ground-state correlation energy of Be$_2$ along its dissociation path is a difficult problem for theory. We present ab initio many-body perturbation theory calculations of the Be$_2$ interatomic potential using the GW approximation and the Bethe-Salpeter equation (BSE). The ground-state correlation energy is calculated by the trace formula with checks against the adiabatic-connection fluctuation-dissipation theorem formula. We show that inclusion of GW corrections already improves the energy even at the level of the random-phase approximation. At the level of the BSE on top of the GW approximation, our calculation is in surprising agreement with the most accurate theories and with experiment. It even reproduces an experimentally observed flattening of the interatomic potential due to a delicate correlations balance from a competition between covalent and van der Waals bonding.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
