Finding the ground-state energy of electrons subject to an external electric field is a fundamental problem in computational chemistry.While the theory of QMA-completeness has been instrumental in understanding the complexity of finding ground states in many-body quantum systems, prior to this work it has been unknown whether or not the special form of the Hamiltonian for the electronic structure of molecules can be exploited to find ground states efficiently or whether the problem remains hard for this special case.We prove that the electronic-structure problem, when restricted to a fixed single-particle basis and a fixed number of electrons, is QMA-complete.In our proof, the local Hamiltonian is encoded in the choice of spatial orbitals used to discretize the electronic-structure Hamiltonian.In contrast, Schuch and Verstraete have proved hardness for the electronic-structure problem with an additional site-specific external magnetic field, but without the restriction to a fixed basis, by encoding a local Hamiltonian on qubits in the site-specific magnetic field.We also show that estimation of the energy of the lowest-energy Slater-determinant state (i.e., the Hartree-Fock state) is nondeterministic polynomial time (NP)-complete for the electronic-structure Hamiltonian in a fixed basis.
Finding the ground-state energy of electrons subject to an external electric field is a fundamental problem in computational chemistry.While the theory of QMA-completeness has been instrumental in understanding the complexity of finding ground states in many-body quantum systems, prior to this work it has been unknown whether or not the special form of the Hamiltonian for the electronic structure of molecules can be exploited to find ground states efficiently or whether the problem remains hard for this special case.We prove that the electronic-structure problem, when restricted to a fixed single-particle basis and a fixed number of electrons, is QMA-complete.In our proof, the local Hamiltonian is encoded in the choice of spatial orbitals used to discretize the electronic-structure Hamiltonian.In contrast, Schuch and Verstraete have proved hardness for the electronic-structure problem with an additional site-specific external magnetic field, but without the restriction to a fixed basis, by encoding a local Hamiltonian on qubits in the site-specific magnetic field.We also show that estimation of the energy of the lowest-energy Slater-determinant state (i.e., the Hartree-Fock state) is nondeterministic polynomial time (NP)-complete for the electronic-structure Hamiltonian in a fixed basis.
Finding the ground state energy of electrons subject to an external electric field is a fundamental problem in computational chemistry. We prove that this electronic-structure problem, when restricted to a fixed single-particle basis and fixed number of electrons, is QMA-complete. Schuch and Verstraete have shown hardness for the electronic-structure problem with an additional site-specific external magnetic field, but without the restriction to a fixed basis. In their reduction, a local Hamiltonian on qubits is encoded in the site-specific magnetic field. In our reduction, the local Hamiltonian is encoded in the choice of spatial orbitals used to discretize the electronic-structure Hamiltonian. As a step in their proof, Schuch and Verstraete show a reduction from the antiferromagnetic Heisenberg Hamiltonian to the Fermi-Hubbard Hamiltonian. We combine this reduction with the fact that the antiferromagnetic Heisenberg Hamiltonian is QMA-hard to observe that the Fermi-Hubbard Hamiltonian on generic graphs is QMA-hard, even when all the hopping coefficients have the same sign. We then reduce from Fermi-Hubbard by showing that an instance of Fermi-Hubbard can be closely approximated by an instance of the Electronic-Structure Hamiltonian in a fixed basis. Finally, we show that estimating the energy of the lowest-energy Slater-determinant state (i.e., the Hartree-Fock state) is NP-complete for the Electronic-Structure Hamiltonian in a fixed basis.
Despite immense progress in quantum Hamiltonian complexity in the past decade, little is known about the computational complexity of quantum physics at the thermodynamic limit. In fact, even defining the problem properly is not straight forward. We study the complexity of estimating the ground energy of a fixed, translationally-invariant (TI) Hamiltonian in the thermodynamic limit, to within a given precision; this precision (given by n the number of bits of the approximation) is the sole input to the problem. Understanding the complexity of this problem captures how difficult it is for a physicist to measure or compute another digit in the approximation of a physical quantity in the thermodynamic limit. We show that this problem is contained in FEXP QMA-EXP and is hard for FEXP NEXP . This means that the problem is doubly exponentially hard in the size of the input. As an ingredient in our construction, we study the problem of computing the ground energy of translationally invariant finite 1D chains. A single Hamiltonian term, which is a fixed parameter of the problem, is applied to every pair of particles in a finite chain. In the finite case, the length of the chain is the sole input to the problem and the task is to compute an approximation of the ground energy. No thresholds are provided as in the standard formulation of the local Hamiltonian problem. We show that this problem is contained in FP QMA-EXP and is hard for FP NEXP . Our techniques employ a circular clock structure in which the ground energy is calibrated by the length of the cycle. This requires more precise expressions for the ground energies of the resulting matrices than were required for previous QMA-completeness constructions and even exact analytical bounds for the infinite case which we derive using techniques from spectral graph theory. To our knowledge, this is the first use of the circuit-to-Hamiltonian construction that shows hardness for a function class.
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems exist, although it is often challenging to establish rigorous bounds on their performances. Here we detail three algorithms that produce approximate ground states for many-body and electronic structure problems, generalizing some previously known results for 2-local Hamiltonians. Each method comes with asymptotic bounds on the energies produced. The first one produces a separable state which improves on random product states. We test it on a spinless Hubbard model, validating numerically the theoretical result. The other two algorithms produce entangled states via shallow or deep circuits, improving on the energies of given initial states. We demonstrate their performance via numerical experiments on a 2-dimensional Hubbard model, starting from a checkerboard product state, as well as on some chemistry Hamiltonians, using the Hartree-Fock state as reference. In both cases, we show that the approximate energies produced are close to the exact ones. These algorithms provide a way to systematically improve the estimation of ground state energies and can be used stand-alone or in conjunction with existing quantum algorithms for ground states.
The calculation of ground-state energies of physical systems can be formalised as the k-local Hamiltonian problem, which is the natural quantum analogue of classical constraint satisfaction problems. One way of making the problem more physically meaningful is to restrict the Hamiltonian in question by picking its terms from a fixed set S. Examples of such special cases are the Heisenberg and Ising models from condensed-matter physics. In this work we characterise the complexity of this problem for all 2-local qubit Hamiltonians. Depending on the subset S, the problem falls into one of the following categories: in P; NP-complete; polynomial-time equivalent to the Ising model with transverse magnetic fields; or QMA-complete. The third of these classes has been shown to be StoqMA-complete by Bravyi and Hastings. The characterisation holds even if S does not contain any 1-local terms; for example, we prove for the first time QMA-completeness of the Heisenberg and XY interactions in this setting. If S is assumed to contain all 1-local terms, which is the setting considered by previous work, we have a characterisation that goes beyond 2-local interactions: for any constant k, all k-local qubit Hamiltonians whose terms are picked from a fixed set S correspond to problems either in P; polynomial-time equivalent to the Ising model with transverse magnetic fields; or QMA-complete. These results are a quantum analogue of Schaefer's dichotomy theorem for boolean constraint satisfaction problems.
In ab-initio quantum chemistry, solving the electronic structure problem of a molecular system of interest to obtain an approximation of the ground and, in some cases, the excited state energies is a core and central task in various quantum chemistry processes. These include, but certainly not limited to, the calculation of the activation energy–that is the minimal energy required to launch a given chemical reaction–, the dipole and multipole moments which describe the polarity of the molecule, performing the optimization of the geometry of the molecule and searching for transition states. Furthermore, many quantum chemistry applications are predicated, not merely on the approximation of the ground state energy, but also on the corresponding first order derivatives. The body of literature of classical algorithms approximating the ground state energy and its first order derivative is extensively rich with a plethora of methods such as self-consistent mean-field methods, coupled-cluster methods, density matrix renormalization group and many more, each of which has intrinsic set of properties and characteristics that makes it suitable for specific tasks and cases. However, classical methods face a practically insurmountable challenge: the efficient computation of high accuracy approximation of ground state energies of large system sizes. This is fundamentally because the electronic structure problem provably belongs to the complexity class of QMA-hard problems. Which also means that it is out of reach for quantum algorithms as well in general. However, with certain assumptions that are expected to hold molecules of interest–that so far proved to be classically challenging because the required accuracy set by the standard of chemical accuracy threshold (generally held in quantum chemistry)– quantum algorithms can efficiently treat such cases. While originally theorized by Richard Feynmann as a potentially efficient way of simulating some classically intractable many-body systems, quantum computing has since proven to have a stronger and richer potential paving the way for the inception of new algorithms such as Shor’s algorithm for integer factorization, HHL for solving linear system of equation and Grover’s algorithm for constrained binary search, just to name a few. These algorithms provably exhibit an improvement rate that goes respectively exponentially and quadratically in the time complexity. Quantum chemistry is considered a prominent candidate to benefit from quantum computing given the variety of quantum algorithms put forth to solve the electronic structure problem of particular systems of interest. These quantum algorithm proposals can be broadly categorized in three main categories that span the spectrum: from noisy intermediate scale quantum (NISQ) computers to early and full scale fault tolerant quantum ((E)FTQC) computers. Firstly, the variational quantum eigensolver (VQE) family of quantum algorithms which variationally search for the ground state energy through the optimization of the energy of a parametrized state prepared in a quantum computer using an ansatz. Secondly, the quantum Krylov subspace diagonalization (QKSD) methods, which generate a subspace of the original Hilbert space and efficiently produce the lowest energy in said subspace as its output. Lastly, we have the quantum phase estimation (QPE) algorithms, which provably produce the ground state energy in Heisenberg scaling presenting hence a provable efficient solution. In this thesis, we firstly set to work on the problem of efficient Hamiltonian linear combination of unitaries (LCU) representation. This is mainly motivated by the wide-range impact an efficient compression of the Hamiltonian can potentially have on several quantum algorithms such as VQE, QPE...etc. We designed a method that efficiently compress the Hamiltonian representation in a way that is beneficially impactful across the set of the aforementioned quantum algorithms. Namely, we motivate and present in Sections 1.3 and 1.4 respectively, the regularized compressed double-factorization (RC-DF) and show how it reduces the energy measurement complexity both in terms of number of distinct observables and number of samples. Moreover, it also reduces the total depth of the quantum phase estimation circuit thanks to its low normalization factor. Secondly, given the importance of the energy derivatives, in Sections 2.1 and 2.2, we introduce and present an efficient quantum algorithm for the calculation of the analytic gradient of VQE energies of double-factorized Hamiltonians. Furthermore, in Section 2.1, we expand on the utility of RC-DF by presenting a quantum algorithm that determines the analytic gradient of energies measured with respect to RC-DF Hamiltonains. Third, in Section 3.1, we summarize the theoretical results of purification error-mitigation techniques, namely echo verification and virtual distillation. In Section 3.2, we report on the results of the experimental bench mark, of said techniques, performed on on Google’s Sycamore device to validate the theoretical scaling of error suppression and extrapolate the resources needed for classically intractable system sizes. Fourth, in Section 4 we establish the challenges of computing energy gradients in a quantum Krylov frame work. To overcome the problem, we provide, in Section 4.3, an efficient quantum algorithm for calculating energy derivative obtained through QKSD procedures. Our approach shows how the QKSD ground state can be prepared using quantum signal processing (QSP) and reduces the number of observables to O(1) per reduced density matrix (RDM). Lastly, in light of the importance of quantum RAMs due to their utility in a variety of quantum algorithms that require efficient initial state preparation, as explained in Section 5.5, we address the problematic exponential depth of the bucket-brigade QRAM (when decomposed). We present in Section 5.6 a very efficient Clifford+T decomposition of the bucket-brigade QRAM, which preserves the linear scaling of the depth of the circuit without introducing any additional ancilla.
Abstract Estimating ground state energies of local Hamiltonian models is a central problem in quantum physics. The question of whether a given local Hamiltonian is frustration-free, meaning the ground state is the simultaneous ground state of all local interaction terms, is known as the Quantum k-SAT (k-QSAT) problem. In analogy to its classical Boolean constraint satisfaction counterpart, the NP-complete problem k-SAT, Quantum k-SAT is QMA1 QMA 1 -complete (for k≥3 k ≥ 3 , and where QMA1 QMA 1 is a quantum generalization of NP with one-sided error), and thus likely intractable. But whereas k-SAT has been well-studied for special tractable cases, as well as from a “parameterized complexity” perspective, much less is known in similar settings for k-QSAT. Here, we study the open problem of computing satisfying assignments to k-QSAT instances which have a “dimer covering” or “matching”; such systems are known to be frustration-free, but it remains open whether one can efficiently compute a ground state. Our results fall into three directions, all of which relate to the “dimer covering” setting: (1) We give a polynomial-time classical algorithm for k-QSAT when all qubits occur in at most two interaction terms or clauses. (2) We give a “parameterized algorithm” for k-QSAT instances from a certain non-trivial class, which allows us to obtain exponential speedups over brute force methods in some cases. This is achieved by reducing the problem to solving for a single root of a single univariate polynomial. An explicit family of hypergraphs, denoted Crash, for which such a speedup is obtained is introduced. (3) We conduct a structural graph theoretic study of 3-QSAT interaction graphs which have a “dimer covering”. We remark that the results of (2), in particular, introduce a number of new tools to the study of Quantum SAT, including graph theoretic concepts such as transfer filtrations and blow-ups from algebraic geometry.