We have applied the variational $R$-matrix method to calculate the reflection and tunneling probabilities of particles tunneling through one-dimensional potential barriers for five different types of potential profiles -- truncated linear step, truncated exponential step, truncated parabolic, bell-shaped, and Eckart. Our variational results for the transmission and reflection coefficients are compared with exact analytical results and results obtained from other numerical methods. We find that our results are in good agreement with them. We conclude that the variational $R$-matrix method is a simple, non-iterative, and effective method to solve one-dimensional quantum tunneling problems.
The complex of a methane molecule and a fluoride anion represents a 12-dimensional (12D), four-well vibrational problem with multiple large-amplitude motions, which has challenged the quantum dynamics community for years. The present work reports vibrational band origins and tunneling splittings obtained in a full-dimensional variational vibrational computation using the GENIUSH program and the Smolyak quadrature scheme. The converged 12D vibrational band origins and tunneling splittings confirm complementary aspects of the earlier full- and reduced-dimensionality studies: (1) the tunneling sp…
The ground state of Bose-Einstein condensates with attractive particle interaction is metastable. One of the decay mechanisms of the condensate is a collapse by macroscopic quantum tunneling, which can be described by the bounce trajectory as solution of the time-dependent Gross-Pitaevskii equation in imaginary time. For condensates with an electromagnetically induced gravity-like interaction the bounce trajectory is computed with an extended variational approach using coupled Gaussian functions and simulated numerically exact within the mean-field approach on a space-time lattice. It is shown…
We study the tunneling through an oscillating delta barrier. Using time periodicity of the model, the time-dependent Schrödinger equation is reduced to a simple but infinite matrix equation. Employing Toeplitz matrices methods, the infinite matrix is replaces by a $3\times 3$ matrix, allowing an analytical solution. Looking at the frequency dependence of the transmissionamplitudes, one observes a new time scale which dominates the tunneling dynamics. This time scale differs from the one previously introduced by Büttiker and Landauer. The relation between these two is discussed.
We analyze a binary classification problem by using a support vector machine based on variational quantum-circuit model. We propose to solve a linear equation of the support vector machine by using a $Γ$ matrix expansion. In addition, it is shown that an arbitrary quantum state is prepared by optimizing a universal quantum circuit representing an arbitrary $U(2^N)$ based on the steepest descent method. It may be a quantum generalization of Field-Programmable-Gate Array (FPGA).
In this paper, we consider the momentum operator of a quantum particle directed along the displacement of two of its neighbors. A modified open-path path integral molecular dynamics is presented to sample the distribution of this directional momentum distribution, where we derive and use a new estimator for this distribution. Variationally enhanced sampling is used to obtain this distribution for an example molecule, Malonaldehyde, in the very low temperature regime where deep tunneling happens. We find no secondary feature in the directional momentum distribution, and that its absence is due …
A Bose-Einstein condensate with attractive interaction can be metastable if it is spatially confined and if the number of condensate bosons $N_0$ is below a certain critical value $N_{\rm c}$. By applying a variational method and the instanton techinique to the Gross-Pitaevskii energy functional, we find analytically the frequency of the collective excitation and the rate of macroscopic quantum tunneling (MQT). We show that near the critical point the tunneling exponent vanishes according to $(1-N_0/N_c)^\frac{5}{4}$ and that MQT can be a dominant decay mechanism of the condensate for $N_0$ ve…
This article reviews recent developments in the theoretical understanding and the numerical implementation of variational renormalization group methods using matrix product states and projected entangled pair states.
This paper presents a novel path integral formalism for Einstein's theory of gravitation from the viewpoint of optimal control theory. Despite its close relation to the well-known variational principles of physicists, optimal control turns out to be more general. Within this context, a Lagrangian different from the Einstein-Hilbert Lagrangian is defined. Einstein field equations are recovered exactly with variations of the new action functional. The quantum theory is obtained using Ashtekar variables and the loop scalar product. By means of example, the tunneling process of a black hole into a…
We combine the Density Matrix Renormalization Group (DMRG) with Matrix Product State tangent space concepts to construct a variational algorithm for finding ground states of one dimensional quantum lattices in the thermodynamic limit. A careful comparison of this variational uniform Matrix Product State algorithm (VUMPS) with infinite Density Matrix Renormalization Group (IDMRG) and with infinite Time Evolving Block Decimation (ITEBD) reveals substantial gains in convergence speed and precision. We also demonstrate that VUMPS works very efficiently for Hamiltonians with long range interactions…
A variational ansatz for momentum eigenstates of translation invariant quantum spin chains is formulated. The matrix product state ansatz works directly in the thermodynamic limit and allows for an efficient implementation (cubic scaling in the bond dimension) of the variational principle. Unlike previous approaches, the ansatz includes topologically non-trivial states (kinks, domain walls) for systems with symmetry breaking. The method is benchmarked using the spin-1/2 XXZ antiferromagnet and the spin-1 Heisenberg antiferromagnet and we obtain surprisingly accurate results.
Just as matrix product states represent ground states of one-dimensional quantum spin systems faithfully, continuous matrix product states (cMPS) provide faithful representations of the vacuum of interacting field theories in one spatial dimension. Unlike the quantum spin case however, for which the density matrix renormalization group and related matrix product state algorithms provide robust algorithms for optimizing the variational states, the optimization of cMPS for systems with inhomogeneous external potentials has been problematic. We resolve this problem by constructing a piecewise lin…
We describe how to implement the time-dependent variational principle for matrix product states in the thermodynamic limit for nonuniform lattice systems. This is achieved by confining the nonuniformity to a (dynamically growable) finite region with fixed boundary conditions. The suppression of unphysical quasiparticle reflections from the boundary of the nonuniform region is also discussed. Using this algorithm we study the dynamics of localized excitations in infinite systems, which we illustrate in the case of the spin-1 anti-ferromagnetic Heisenberg model and the $ϕ^4$ model.
In this paper we study the tunneling using a background independent (polymer) quantization scheme. We show that at low energies, for the tunneling through a single potential barrier, the polymer transmission coefficient and the polymer tunneling time converge to its quantum-mechanical counterparts in a clear fashion. As the energy approaches the maximum these polymer quantities abruptly decrease to zero. We use the transfer matrix method to study the tunneling through a series of identical potential barriers. We obtain that the transmission coefficients (polymer and quantum-mechanical) behave …
The automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CH$_4\cdot$F$^-$ complex using the ROBOSURFER program package. The new potential provides a near-spectroscopic quality description over a broad configuration range including the methane-ion dissociation, as well as isolated methane vibrations. In particular, it improves upon the earlier [Czakó, Braams, Bowman (2008)] PES over intermediate methane-fluoride distances. Full-dimensional (12D) variational vibrational computations using the new PES and the GENIUSH-Smolyak algorithm show t…
Non-Hermitian systems exhibiting topological properties are attracting growing interest. In this work, we propose an algorithm for solving the ground state of a non-Hermitian system in the matrix product state (MPS) formalism based on a companion Hermitian Hamiltonian. If the eigenvalues of the non-Hermitian system are known, the companion Hermitian Hamiltonian can be directly constructed and solved using Hermitian variational methods. When the eigenvalues are unknown, a gradient descent along with the companion Hermitian Hamiltonian yields both the ground state eigenenergy and the eigenstate.…
We present a unified framework for renormalization group methods, including Wilson's numerical renormalization group (NRG) and White's density-matrix renormalization group (DMRG), within the language of matrix product states. This allows improvements over Wilson's NRG for quantum impurity models, as we illustrate for the one-channel Kondo model. Moreover, we use a variational method for evaluating Green's functions. The proposed method is more flexible in its description of spectral properties at finite frequencies, opening the way to time-dependent, out-of-equilibrium impurity problems. It al…
We derive families of optimal and near-optimal probe states for quantum estimation of the coupling constants of a general two-mode number-conserving bosonic Hamiltonian describing one-body and two-body dynamics. We find that the optimal states for estimating the dephasing of the modes, the self-interaction strength, and the contact interaction strength are related to the NOON states, whereas the optimal states for estimation of the intermode single particle tunneling amplitude are superpositions of antipodal SU(2) coherent states. For estimation of the amplitude of pair tunneling and the ampli…
We present a new variational method, based on the matrix product operator (MPO) ansatz, for finding the steady state of dissipative quantum chains governed by master equations of the Lindblad form. Instead of requiring an accurate representation of the system evolution until the stationary state is attained, the algorithm directly targets the final state, thus allowing for a faster convergence when the steady state is a MPO with small bond dimension. Our numerical simulations for several dissipative spin models over a wide range of parameters illustrate the performance of the method and show t…
We consider to detect the electron spin of a doped atom, i.e., a nitrogen or a phosphorus, caged in a fullerene by currently available technique of the scanning tunneling microscope (STM), which actually corresponds to the readout of a qubit in the fullerene-based quantum computing. Under the conditions of polarized STM current and Coulomb blockade, we investigate the tunneling matrix elements involving the exchange coupling between the tunneling polarized electrons and the encapsulated polarized electron, and calculate the variation of the tunneling current with respect to different orientati…
Matrix encoding method in variational algorithm of calculating eigenvalues and generalized eigenvalues
Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry RAS（俄罗斯科学院化学物理与医药化学问题联邦研究中心）；School of Mathematical Sciences, Zhejiang University（浙江大学数学科学学院）
Variational quantum algorithms are promising tools for near-term quantum computers as their shallow circuits are robust to experimental imperfections. Their practical applicability, however, strongly depends on how many times their circuits need to be executed for sufficiently reducing shot-noise. We consider metric-aware quantum algorithms: variational algorithms that use a quantum computer to efficiently estimate both a matrix and a vector object. For example, the recently introduced quantum natural gradient approach uses the quantum Fisher information matrix as a metric tensor to correct th…
Electron-molecule scattering via R-matrix variational algorithms on a quantum computer
University College London (UCL)（伦敦大学学院）；London Centre for Nanotechnology（伦敦纳米技术中心）；The Open University（开放大学）；National Quantum Computing Centre, Rutherford Appleton Laboratory（拉瑟福德·阿普尔顿实验室国家量子计算中心）
The projection of time-dependent variational principle (TDVP) for matrix product states enables us to perform long-time simulations of one-dimensional quantum systems with the conservation of the total energy and the norm of wave functions. We compare long-time dynamics after a quantum quench simulated by TDVP with those by the exact diagonalization method in order to evaluate the performance of TDVP. We show that in a nonintegrable model the projection of TDVP clearly improves the long-time behaviors of global observables included in the Hamiltonian, such as the kinetic and interaction energi…
The variational reduced density matrix theory has been recently applied with great success to models within the truncated doubly-occupied configuration interaction space, which corresponds to the seniority zero subspace. Conservation of the seniority quantum number restricts the Hamiltonians to be based on the SU(2) algebra. Among them there is a whole family of exactly solvable Richardson-Gaudin pairing Hamiltonians. We benchmark the variational theory against two different exactly solvable models, the Richardson-Gaudin-Kitaev and the reduced BCS Hamiltonians. We obtain exact numerical result…
The numerical renormalization group (NRG) is rephrased as a variational method with the cost function given by the sum of all the energies of the effective low-energy Hamiltonian. This allows to systematically improve the spectrum obtained by NRG through sweeping. The ensuing algorithm has a lot of similarities to the density matrix renormalization group (DMRG) when targeting many states, and this synergy of NRG and DMRG combines the best of both worlds and extends their applicability. We illustrate this approach with simulations of a quantum spin chain and a single impurity Anderson model (SI…
We introduce a unified formulation of variational methods for simulating ground state properties of quantum many-body systems. The key feature is a novel variational method over quantum circuits via infinitesimal unitary transformations, inspired by flow equation methods. Variational classes are represented as efficiently contractible unitary networks, including the matrix-product states of density matrix renormalization, multiscale entanglement renormalization (MERA) states, weighted graph states, and quantum cellular automata. In particular, this provides a tool for varying over classes of s…
In this thesis the variational optimisation of the density matrix is discussed as a method in many-body quantum mechanics. This is a relatively unknown technique in which one tries to obtain the two-particle reduced density matrix directly in a variational approach. In the first Chapter we introduce the subject in the broader context of many-body quantum mechanics, and briefly sketch the history of the field. The second Chapter tries to summarise what is known about N-representability of reduced density matrices, and derives these results in a unified framework. The optimisation problem can be…
Variationally optimizing infinite projected entangled-pair states at large bond dimensions: A split corner transfer matrix renormalization group approach
Understanding the emergent system-bath correlations in non-Markovian and non-perturbative open systems is a theoretical challenge that has benefited greatly from the application of Matrix Product State (MPS) methods. Here, we propose an autonmously adapative variant of the one-site Time-Dependent-Variational-Principle (1TDVP) method for many-body MPS wave-functions in which the local bond-dimensions can evolve to capture growing entanglement 'on the fly'. We achieve this by efficiently examining the effect of increasing each MPS bond-dimension in advance of each dynamic timestep, resulting in …
Combining the time-dependent variational principle (TDVP) algorithm with the parallelization scheme introduced by Stoudenmire and White for the density matrix renormalization group (DMRG), we present the first parallel matrix product state (MPS) algorithm capable of time evolving one-dimensional (1D) quantum lattice systems with long-range interactions. We benchmark the accuracy and performance of the algorithm by simulating quenches in the long-range Ising and XY models. We show that our code scales well up to 32 processes, with parallel efficiencies as high as 86%. Finally, we calculate the …
Many-body approaches to open quantum systems have recently become powerful tools for investigating the detailed role of dissipative environments in diverse non-equilibrium molecular and condensed matter processes. Here, we report the development of an efficient algorithm that utilises a time-dependent variational principle for matrix product states to evolve large system-environment states. By thus capturing all system-environment correlations, we reproduce the highly non-perturbative, quantum-critical dynamics of the zero temperature spin-boson model, and then exploit the many-body informatio…
We study the second-order quantum phase-transition of massive real scalar field theory with a quartic interaction ($ϕ^4$ theory) in (1+1) dimensions on an infinite spatial lattice using matrix product states (MPS). We introduce and apply a naive variational conjugate gradient method, based on the time-dependent variational principle (TDVP) for imaginary time, to obtain approximate ground states, using a related ansatz for excitations to calculate the particle and soliton masses and to obtain the spectral density. We also estimate the central charge using finite-entanglement scaling. Our value …
The computation of strongly correlated quantum systems is challenging because of its potentially exponential scaling in the number of electron configurations. Variational calculation of the two-electron reduced density matrix (2-RDM) without the many-electron wave function exploits the pairwise nature of the electronic Coulomb interaction to compute a lower bound on the ground-state energy with polynomial computational scaling. Recently, a dual-cone formulation of the variational 2-RDM calculation was shown to generate the ground-state energy, albeit not the 2-RDM, at a substantially reduced c…
