Trial Wave Function Research Articles

Variationally optimized orbital approach to trions in two-dimensional materials.

In this work, trions in two-dimensional (2D) space are studied by the variational method with trial wavefunctions being constructed by 2D slater-type orbitals. Via this method, trion energy levels and wavefunctions can be calculated efficiently with fairly good accuracy. We first apply this method to study trion energy levels in a 2D hydrogen-like system with respect to a wide range of mass ratios and screening lengths. We find that the ground-state trion is bound for the whole parameter range, and an excited-state trion with antisymmetric permutation of electrons with finite angular momentum is bound for large electron-hole mass ratios or long screening lengths. The binding energies of ground-state trions calculated by the present method agree well with those calculated by more sophisticated but computationally demanding methods. We then calculate trion binding energies in various monolayer transition metal dichalcogenides (TMDCs) by using this method with the inclusion of electron-hole exchange (EHX) interaction. For TMDCs, we found that the effect of EHX can be significant in determining the trion binding energy and the possible existence of stable excited-state trions.

Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions.

We explore different ways of incorporating accurate trial wave functions into free projection auxiliary-field quantum Monte Carlo (fp-AFQMC). States employed include coupled-cluster singles and doubles, multi-Slater, and symmetry-projected mean-field wave functions. We adapt a recently proposed fast multi-Slater local energy evaluation algorithm for fp-AFQMC, making the use of long expansions from selected configuration interaction methods feasible. We demonstrate how these wave functions serve to mitigate the sign problem and accelerate convergence in quantum chemical problems, allowing the application of fp-AFQMC to systems of substantial sizes. Our calculations on the widely studied model Cu2O22+ system show that many previously reported isomerization energies differ substantially from the near-exact fp-AFQMC value.

Spectral collapse in anisotropic two-photon Rabi model

In this communication, based upon a squeezed-state trial wave function, we have performed a simple variational study of the spectral collapse in the anisotropic two-photon Rabi model. Our analysis indicates that the light-matter interaction and the spin-flipping (together with the anisotropy) effectively constitute two competing impacts upon the radiation mode. Whilst the former tries to decrease the radiation mode frequency, the latter may counteract or reinforce it. The light-matter interaction appears to dominate the frequency modulation as its coupling strengths go beyond the critical values, leading to the emergence of the spectral collapse. However, at the critical couplings the dominance of the light-matter interaction is not complete, and incomplete spectral collapse appears. Accordingly, at the critical couplings the eigenenergy spectrum comprises both a set of discrete energy levels and a continuous energy spectrum. The discrete eigenenergy spectrum can be derived via a simple one-to-one mapping to the bound state problem of a particle of variable effective mass in a finite potential well, and the number of bound states available is determined by the energy difference between the two atomic levels. Each of these eigenenergies has a twofold degeneracy corresponding to the spin degree of freedom.

Variational quantum solver employing the PDS energy functional

Recently a new class of quantum algorithms that are based on the quantum computation of the connected moment expansion has been reported to find the ground and excited state energies. In particular, the Peeters-Devreese-Soldatov (PDS) formulation is found variational and bearing the potential for further combining with the existing variational quantum infrastructure. Here we find that the PDS formulation can be considered as a new energy functional of which the PDS energy gradient can be employed in a conventional variational quantum solver. In comparison with the usual variational quantum eigensolver (VQE) and the original static PDS approach, this new variational quantum solver offers an effective approach to navigate the dynamics to be free from getting trapped in the local minima that refer to different states, and achieve high accuracy at finding the ground state and its energy through the rotation of the trial wave function of modest quality, thus improves the accuracy and efficiency of the quantum simulation. We demonstrate the performance of the proposed variational quantum solver for toy models, H2 molecule, and strongly correlated planar H4 system in some challenging situations. In all the case studies, the proposed variational quantum approach outperforms the usual VQE and static PDS calculations even at the lowest order. We also discuss the limitations of the proposed approach and its preliminary execution for model Hamiltonian on the NISQ device.

The variational method applied to the harmonic oscillator in the presence of a delta function potential

The problem of the harmonic oscillator with a centrally located delta function potential can be exactly solved in one dimension, where the eigenfunctions are expressed as superpositions of the Hermite polynomials or as confluent hypergeometric functions in general. The eigenfunctions obtained exactly are difficult to visualise and hence, to gain more insight, one can attempt to use model wave functions which are explicitly and simply expressed. Here, we apply the variational method to verify how closely one can approach the exact ground state eigenvalues using such trial wave functions. We obtain the estimates of the ground state energies, which are closer to the exact values in comparison to earlier approximate results for both the repulsive and attractive delta potentials.

Toward quantum Monte Carlo forces on heavier ions: Scaling properties.

Quantum Monte Carlo (QMC) forces have been studied extensively in recent decades because of their importance with spectroscopic observables and geometry optimization. Here, we benchmark the accuracy and computational cost of QMC forces. The zero-variance zero-bias (ZVZB) force estimator is used in standard variational and diffusion Monte Carlo simulations with mean-field based trial wavefunctions and atomic pseudopotentials. Statistical force uncertainties are obtained with a recently developed regression technique for heavy tailed QMC data [P. Lopez Rios and G. J. Conduit, Phys. Rev. E 99, 063312 (2019)]. By considering selected atoms and dimers with elements ranging from H to Zn (1 ≤ Zeff ≤ 20), we assess the accuracy and the computational cost of ZVZB forces as the effective pseudopotential valence charge, Zeff, increases. We find that the costs of QMC energies and forces approximately follow simple power laws in Zeff. The force uncertainty grows more rapidly, leading to a best case cost scaling relationship of approximately Zeff 6.5(3) for diffusion Monte Carlo. We find that the accessible system size at fixed computational cost scales as Zeff -2, insensitive to model assumptions or the use of the "space warp" variance-reduction technique. Our results predict the practical cost of obtaining forces for a range of materials, such as transition metal oxides where QMC forces have yet to be applied, and underscore the importance of further developing force variance-reduction techniques, particularly for atoms with high Zeff.

Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases

We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. The results show that 64 and 216 atom supercells provide an excellent consistency for extrapolated energies per atom in the thermodynamic limit for ground, excited, and ionized states. We have calculated the ground state cohesion energy with both $\textit{systematic and statistical errors}$ below $\approx$0.05 eV. The ground state exhibits a fixed-node error of only $1.3(2)\%$ of the correlation energy, suggesting an unusually high accuracy of the corresponding single-reference trial wave function. We obtain a very good agreement between optical and quasiparticle gaps that affirms the marginal impact of excitonic effects. Our most accurate results for band gaps differ from the experiments by about 0.2 eV. This difference is assigned to a combination of residual finite-size and fixed-node errors. We have estimated the crystal Fermi level referenced to vacuum that enabled us to calculate the edges of valence and conduction bands in agreement with experiments.

Deciphering the spectral collapse in two-photon Rabi model

In this communication, based upon a squeezed-state trial wave function, we have performed a simple variational study of the spectral collapse of the two-photon Rabi model. Our analysis indicates that the light-matter interaction and the spin-flipping effectively constitute two competing impacts upon the radiation mode. Whilst the former tries to decrease the radiation mode frequency, the latter may counteract or reinforce it, contingent upon the state of the atomic system. The light–matter interaction appears to dominate the frequency modulation as its coupling strength goes beyond the critical value, leading to the emergence of the spectral collapse. However, at the critical coupling the dominance of the light–matter interaction is not complete, and incomplete spectral collapse appears. The extent of incomplete spectral collapse is found to depend upon the energy difference between the two atomic levels as well.

Order by disorder in frustration-free systems: Quantum Monte Carlo study of a two-dimensional PXP model

In this study, an order by disorder mechanism has been proposed in a two-dimensional PXP model, where the extensive degeneracy of the classical ground-state manifold is due to strict occupation constraints instead of geometrical frustrations. By performing an unbias large-scale quantum monte carlos simulation, we find that local quantum fluctuations, which usually work against long-range ordering, lift the macroscopic classical degeneracy and give rise to a compressible ground state with charge-density-wave long-range order. A simple trial wavefunction has been proposed to capture the essence of the ground-state of the two-dimensional PXP model. The finite temperature properties of this model have also been studied, and we find a thermal phase transition with an universality class of two-dimensional Ising model.

Cyclotron toroidal braids: A cure for portrayal composite fermions on a torus

We present an inspection of the statistics of particles including composite fermions on a torus starting from a braid group analysis. For this purpose we considered a system of electrons confined to the surface of a torus under the influence of a strong magnetic field and interacting through a general rotational invariant potential. An explanation of the appearance of the cyclotron braids as an effect of restriction imposed by magnetic field on braid trajectories which in analyzed case reduces the full braid group to one of its subgroups (i.e. cyclotron subgroups), is given. The modified Feynman path-integral method is also reproduced with some minor enhancements. We improve known results concerning on braid groups on a torus in two directions: we obtain new estimates in terms of cyclotron braid subgroups and cyclotron band generator, respectively; we demonstrate that only multi-loop generators are accessible in the fractional quantum regime well and we also formally explain the unique statistic of composite fermions by construct trial wave function for the system on a torus, based on this idea. The topological oddness of torus geometry can be driven by shifting of electrons between the two different group of generators allowed for an explanation in satisfactory accordance the both compact commensurability condition and some numerical calculations in toroidal geometry. Besides, our approach may shed some new light on few interesting aspects in better understanding the fractional quantum Hall effect.

SQq¯q¯ ( q=u , d ; Q=c , b ) tetraquarks in the chiral quark model

The low-lying $sQ\bar{q}\bar{q}$ $(q=u,\,d,\, Q=c,\,b)$ tetraquark states with $J^P=0^+$, $1^+$ and $2^+$, and in the isoscalar and isovector sectors, are systematically investigated in the framework of real- and complex-scaling range of a chiral quark model, whose parameters have been fixed in advance describing hadron, hadron-hadron and multiquark phenomenology, and thus all results presented here are pure predictions. Each tetraquark configuration, compatible with the quantum numbers studied, is taken into account; this includes meson-meson, diquark-antidiquark and K-type arrangements of quarks with all possible color wave functions in four-body sector. Among the different numerical techniques to solve the Schr\"odinger-like 4-body bound state equation, we use a variational method in which the trial wave function is expanded in complex-range Gaussian basis functions, because its simplicity and flexibility. Several compact bound states and narrow resonances are found in both charm-strange $cs\bar{q}\bar{q}$ and bottom-strange $bs\bar{q}\bar{q}$ tetraquark sectors, most of them as a product of the strong coupling between the different channels. The so-called $X_{0,1}(2900)$ signals, recently found by the LHCb collaboration, are unstable in our formalism with several candidates in the single-channel computations.

Bose-Einstein Condensation and Supersolids

We consider interacting Bose particles in an external potential. It is shown that a Bose-Einstein condensate is possible at finite temperatures that describes a super solid in three dimensions (3D) for a wide range of potentials in the absence of an external potential. However, for 2D, a self-organized super solid exists for finite temperatures provided the interaction between bosons is nonlocal and of infinitely long-range. It is interesting that in the absence of the latter type of potential and in the presence of a lattice potential, there is no Bose-Einstein condensate and so in such a case, a 2D super solid is not possible at finite temperatures. We also propose the correct Bloch form of the condensate wave function valid for finite temperatures, which may be used as the correct trial wave function.

Ground and excited states of confined lithium atom using variational Monte Carlo Method

Electronic structures of the ground and the low-lying excited states of lithium atom confined by a hard prolate spheroidal cavity are investigated using variational Monte Carlo method. The effect of compression is studied in detail for a wide range of spherical box radius $$r_{c}$$ . Our calculations are based on using an accurate few-parameter ground-state trial wave function associated with a cutoff factor, which was put forward in calculating ground-state energy in free case. This wave function is modified to study low lying excited states of lithium atom. The crossover of the ground-state configuration to $$1\hbox {s}^{2}2\hbox {p}$$ state is illustrated graphically. The obtained results exhibit good accuracy compared with the high-precision variational data presented previously.

Convergence to the fixed-node limit in deep variational Monte Carlo.

Variational quantum Monte Carlo (QMC) is an ab initio method for solving the electronic Schrödinger equation that is exact in principle, but limited by the flexibility of the available Ansätze in practice. The recently introduced deep QMC approach, specifically two deep-neural-network Ansätze PauliNet and FermiNet, allows variational QMC to reach the accuracy of diffusion QMC, but little is understood about the convergence behavior of such Ansätze. Here, we analyze how deep variational QMC approaches the fixed-node limit with increasing network size. First, we demonstrate that a deep neural network can overcome the limitations of a small basis set and reach the mean-field (MF) complete-basis-set limit. Moving to electron correlation, we then perform an extensive hyperparameter scan of a deep Jastrow factor for LiH and H4 and find that variational energies at the fixed-node limit can be obtained with a sufficiently large network. Finally, we benchmark MF and many-body Ansätze on H2O, increasing the fraction of recovered fixed-node correlation energy of single-determinant Slater-Jastrow-type Ansätze by half an order of magnitude compared to previous variational QMC results, and demonstrate that a single-determinant Slater-Jastrow-backflow version of the Ansatz overcomes the fixed-node limitations. This analysis helps understand the superb accuracy of deep variational Ansätze in comparison to the traditional trial wavefunctions at the respective level of theory and will guide future improvements of the neural-network architectures in deep QMC.

Role of the defect-core orbital in fractional Chern insulators

Fractional Chern insulator (FCI) states have been proposed in singular lattices with arbitrary $n$-fold rotational symmetry. Particles occupy non-defect-core orbitals in previously reported FCIs. However, the role of defect-core orbitals in the singular-lattice FCI states has seldom been discussed. In this paper, we report a series of singular-lattice FCI states with one particle occupying the defect-core orbital. This singular-lattice FCI state can be identified with the aid of the edge excitations, the angular momentum of the ground state (GS), and the optimal trial wave functions. Edge excitations and GS angular momentum are obtained using exact diagonalization. Optimal trial wave functions are constructed on the basis of the generalized Pauli principle, the Jack polynomials, and single-particle states. The present FCI state is identified as a $\ensuremath{\nu}=1/2$ FCI with high values of wave function overlap, where one particle occupies the low-energy defect-core orbital. Our studies reveal the intriguing interplay between the singular-lattice FCI and the defect-core orbital and provide an effective approach for future researches on FCIs with various defects or disorders.

Constrained-path auxiliary-field quantum Monte Carlo for coupled electrons and phonons

We present an extension of constrained-path auxiliary-field quantum Monte Carlo (CP-AFQMC) for the treatment of correlated electronic systems coupled to phonons. The algorithm follows the standard CP-AFQMC approach for description of the electronic degrees of freedom while phonons are described in first quantization and propagated via a diffusion Monte Carlo approach. Our method is tested on the one- and two-dimensional Holstein and Hubbard-Holstein models. With a simple semiclassical trial wave function, our approach is remarkably accurate for $\ensuremath{\omega}/(2dt\ensuremath{\lambda})<1$ for all parameters in the Holstein model considered in this study where $d$ is the dimensionality, $\ensuremath{\omega}$ is the phonon frequency, $t$ is the electronic hopping strength, and $\ensuremath{\lambda}$ is the dimensionless electron-phonon coupling strength. In addition, we empirically show that the autocorrelation timescales as $1/\ensuremath{\omega}$ for $\ensuremath{\omega}/t\ensuremath{\lesssim}1$, which is an improvement over the $1/{\ensuremath{\omega}}^{2}$ scaling of the conventional determinant quantum Monte Carlo algorithm. In the Hubbard-Holstein model, the accuracy of our algorithm is found to be consistent with that of standard CP-AFQMC for the Hubbard model when the Hubbard $U$ term dominates the physics of the model, and is nearly exact when the ground state is dominated by the electron-phonon coupling scale $\ensuremath{\lambda}$. The ap- proach developed in this work should be valuable for understanding the complex physics arising from the interplay between electrons and phonons in both model lattice problems and ab initio systems.

Stability of the helium atom embedded in classical nonideal plasmas

AbstractProperties of the ground state of the helium atom embedded in classical nonideal plasmas have been investigated within the framework of variational method. The background plasma is described by a pseudopotential which has been deduced from the sequential solution of Bogolyubov's hierarchy equations. An extensive trial wave function is employed in Rayleigh–Ritz variational principle to compute various quantities associated with the ground state of helium atom quite accurately. A detailed study is made on the changes in those quantities introduced by the varying nonideality of the plasma in a wide range. In particular, special emphasis is made to study the stability of the atom in the plasma by computing the critical values of screening parameter and nonideal parameter accurately. To the best of our knowledge, such a study on the stability of helium atom in classical nonideal plasmas is reported for the first time in the literature.

Temperature-controlled open-quantum-system dynamics using a time-dependent variational method

Dirac-Frenkel variational method with Davydov D2 trial wavefunction is extended by introducing a thermalization algorithm and applied to simulate dynamics of a general open quantum system. The algorithm allows to control temperature variations of a harmonic finite size bath, when in contact with the quantum system. Thermalization of the bath vibrational modes is realised via stochastic scatterings, implemented as a discrete-time Bernoulli process with Poisson statistics. It controls bath temperature by steering vibrational modes' evolution towards their canonical thermal equilibrium. Numerical analysis of the exciton relaxation dynamics in a small molecular cluster reveals that thermalization additionally provides significant calculation speed up due to reduced number of vibrational modes needed to obtain the convergence.

Confined atoms in plasma environment: variational Monte Carlo calculations

Hydrogen (H) and Helium (He) atoms restricted by an impenetrable spherical box within plasma environment sight are investigated. The effect of compression and the presence of the plasma environment on the energy of H and He in the ground state is investigated. The plasma effect is considered by utilising Debye screening potential. The Schrödinger equation is solved using the variational Monte Carlo method with a compact trial wave function depending on many variational parameters. Our results are compared with the most recent accurate values. The obtained results are in agreement with the latest results. These results could be extended to incorporate He-like ions up to Z = 10 with good precision.

Entanglement entropy: non-Gaussian states and strong coupling

In this work we provide a method to study the entanglement entropy for non-Gaussian states that minimize the energy functional of interacting quantum field theories at arbitrary coupling. To this end, we build a class of non-Gaussian variational trial wavefunctionals with the help of exact nonlinear canonical transformations. The calculability bonanza shown by these variational ansatze allows us to compute the entanglement entropy using the prescription for the ground state of free theories. In free theories, the entanglement entropy is determined by the two-point correlation functions. For the interacting case, we show that these two-point correlators can be replaced by their nonperturbatively corrected counterparts. Upon giving some general formulae for general interacting models we calculate the entanglement entropy of half space and compact regions for the ϕ4 scalar field theory in 2D. Finally, we analyze the rôle played by higher order correlators in our results and show that strong subadditivity is satisfied.