Showing papers on "Quantum Monte Carlo published in 2018"

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

Abstract: QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.

QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids

Abstract: QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at this http URL .

Kekulé valence bond order in an extended Hubbard model on the honeycomb lattice with possible applications to twisted bilayer graphene

Abstract: Motivated by recent experimental findings of correlating insulator and superconductor behavior in twisted bilayer graphene, the authors study a cluster charge interaction model on a honeycomb lattice. The cluster charge is defined on the dual lattice of honeycomb to mimic charge centers forming a triangular lattice found in experiments. Based on unbiased sign-problem-free quantum Monte Carlo simulations, the authors determine the phase diagram for this model. It features a fermionic quantum critical point with chiral XY universality and a Kekul\'e valence bond solid phase at intermediate interaction, which may be related to the correlating insulator phase found in experiments. This is an example of the rich phases found in a simple model without artificial design.

Quantum variational autoencoder

Abstract: Variational autoencoders (VAEs) are powerful generative models with the salient ability to perform inference. Here, we introduce a quantum variational autoencoder (QVAE): a VAE whose latent generative process is implemented as a quantum Boltzmann machine (QBM). We show that our model can be trained end-to-end by maximizing a well-defined loss-function: a 'quantum' lower-bound to a variational approximation of the log-likelihood. We use quantum Monte Carlo (QMC) simulations to train and evaluate the performance of QVAEs. To achieve the best performance, we first create a VAE platform with discrete latent space generated by a restricted Boltzmann machine (RBM). Our model achieves state-of-the-art performance on the MNIST dataset when compared against similar approaches that only involve discrete variables in the generative process. We consider QVAEs with a smaller number of latent units to be able to perform QMC simulations, which are computationally expensive. We show that QVAEs can be trained effectively in regimes where quantum effects are relevant despite training via the quantum bound. Our findings open the way to the use of quantum computers to train QVAEs to achieve competitive performance for generative models. Placing a QBM in the latent space of a VAE leverages the full potential of current and next-generation quantum computers as sampling devices.

Bipolarons in a Bose-Einstein Condensate.

Abstract: Mobile impurities in a Bose-Einstein condensate form quasiparticles called polarons. Here, we show that two such polarons can bind to form a bound bipolaron state. Its emergence is caused by an induced nonlocal interaction mediated by density oscillations in the condensate, and we derive using field theory an effective Schr\"odinger equation describing this for an arbitrarily strong impurity-boson interaction. We furthermore compare with quantum Monte Carlo simulations finding remarkable agreement, which underlines the predictive power of the developed theory. It is found that bipolaron formation typically requires strong impurity interactions beyond the validity of more commonly used weak-coupling approaches that lead to local Yukawa-type interactions. We predict that the bipolarons are observable in present experiments, and we describe a procedure to probe their properties.

Unsupervised machine learning account of magnetic transitions in the Hubbard model

Abstract: We employ several unsupervised machine learning techniques, including autoencoders, random trees embedding, and t-distributed stochastic neighboring ensemble (t-SNE), to reduce the dimensionality of, and therefore classify, raw (auxiliary) spin configurations generated, through Monte Carlo simulations of small clusters, for the Ising and Fermi-Hubbard models at finite temperatures. Results from a convolutional autoencoder for the three-dimensional Ising model can be shown to produce the magnetization and the susceptibility as a function of temperature with a high degree of accuracy. Quantum fluctuations distort this picture and prevent us from making such connections between the output of the autoencoder and physical observables for the Hubbard model. However, we are able to define an indicator based on the output of the t-SNE algorithm that shows a near perfect agreement with the antiferromagnetic structure factor of the model in two and three spatial dimensions in the weak-coupling regime. t-SNE also predicts a transition to the canted antiferromagnetic phase for the three-dimensional model when a strong magnetic field is present. We show that these techniques cannot be expected to work away from half filling when the "sign problem" in quantum Monte Carlo simulations is present.

Pushing the limits of Monte Carlo simulations for the three-dimensional Ising model

Abstract: While the three-dimensional Ising model has defied analytic solution, various numerical methods like Monte Carlo, Monte Carlo renormalization group, and series expansion have provided precise information about the phase transition. Using Monte Carlo simulation that employs the Wolff cluster flipping algorithm with both 32-bit and 53-bit random number generators and data analysis with histogram reweighting and quadruple precision arithmetic, we have investigated the critical behavior of the simple cubic Ising Model, with lattice sizes ranging from ${16}^{3}$ to ${1024}^{3}$. By analyzing data with cross correlations between various thermodynamic quantities obtained from the same data pool, e.g., logarithmic derivatives of magnetization and derivatives of magnetization cumulants, we have obtained the critical inverse temperature ${K}_{c}=0.221\phantom{\rule{0.16em}{0ex}}654\phantom{\rule{0.16em}{0ex}}626(5)$ and the critical exponent of the correlation length $\ensuremath{ u}=0.629\phantom{\rule{0.16em}{0ex}}912(86)$ with precision that exceeds all previous Monte Carlo estimates.

Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method

Abstract: The auxiliary‐field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time‐independent Schrodinger equation in atoms, molecules, solids, and a variety of model systems. AFQMC has recently witnessed remarkable growth, especially as a tool for electronic structure computations in real materials. The method has demonstrated excellent accuracy across a variety of correlated electron systems. Taking the form of stochastic evolution in a manifold of nonorthogonal Slater determinants, the method resembles an ensemble of density‐functional theory (DFT) calculations in the presence of fluctuating external potentials. Its computational cost scales as a low‐power of system size, similar to the corresponding independent‐electron calculations. Highly efficient and intrinsically parallel, AFQMC is able to take full advantage of contemporary high‐performance computing platforms and numerical libraries. In this review, we provide a self‐contained introduction to the exact and constrained variants of AFQMC, with emphasis on its applications to the electronic structure of molecular systems. Representative results are presented, and theoretical foundations and implementation details of the method are discussed.

Light-Nuclei Spectra from Chiral Dynamics.

Abstract: In recent years local chiral interactions have been derived and implemented in quantum Monte Carlo methods in order to test to what extent the chiral effective field theory framework impacts our knowledge of few- and many-body systems. In this Letter, we present Green's function Monte Carlo calculations of light nuclei based on the family of local two-body interactions presented by our group in a previous paper in conjunction with chiral three-body interactions fitted to bound- and scattering-state observables in the three-nucleon sector. These interactions include $\mathrm{\ensuremath{\Delta}}$ intermediate states in their two-pion-exchange components. We obtain predictions for the energy levels and level ordering of nuclei in the mass range $A=4--12$, accurate to $\ensuremath{\le}2%$ of the binding energy, in very satisfactory agreement with experimental data.

Quantum gas microscopy of an attractive Fermi–Hubbard system

Abstract: The attractive Fermi–Hubbard model is the simplest theoretical model for studying pairing and superconductivity of fermions on a lattice. It exhibits many interesting features including a short-coherence length at intermediate coupling and a pseudogap regime with anomalous properties. Here we study an experimental realization of this model using a two-dimensional (2D) atomic Fermi gas in an optical lattice. Using a new technique for selective imaging of doublons with a quantum gas microscope, we observe chequerboard doublon density correlations in the normal state close to half-filling. With the aid of quantum Monte Carlo simulations, we show that the measured doublon density correlations allow us to put a lower bound on the strength of s-wave pairing correlations in our system. We compare the temperature sensitivity of the doublon density correlations and the paired atom fraction and find the correlations to be a much better thermometer. Accurate thermometry of attractive lattice systems will be essential in the quest for optimizing cooling schemes to reach superfluid phases in future experiments. The simplest lattice model that allows the investigation of superconductivity with attractive interactions is realized using ultracold quantum gas. The experimental observation provides a lower bound on the strength of s-wave pairing correlations.

Topological order in the pseudogap metal.

Abstract: We compute the electronic Green's function of the topologically ordered Higgs phase of a SU(2) gauge theory of fluctuating antiferromagnetism on the square lattice. The results are compared with cluster extensions of dynamical mean field theory, and quantum Monte Carlo calculations, on the pseudogap phase of the strongly interacting hole-doped Hubbard model. Good agreement is found in the momentum, frequency, hopping, and doping dependencies of the spectral function and electronic self-energy. We show that lines of (approximate) zeros of the zero-frequency electronic Green's function are signs of the underlying topological order of the gauge theory and describe how these lines of zeros appear in our theory of the Hubbard model. We also derive a modified, nonperturbative version of the Luttinger theorem that holds in the Higgs phase.

Confinement transition of ℤ2 gauge theories coupled to massless fermions: Emergent quantum chromodynamics and SO(5) symmetry

Abstract: We study a model of fermions on the square lattice at half-filling coupled to an Ising gauge theory that was recently shown in Monte Carlo simulations to exhibit Z 2 topological order and massless Dirac fermion excitations. On tuning parameters, a confining phase with broken symmetry (an antiferromagnet in one choice of Hamiltonian) was also established, and the transition between these phases was found to be continuous, with coincident onset of symmetry breaking and confinement. While the confinement transition in pure gauge theories is well-understood in terms of condensing magnetic flux excitations, the same transition in the presence of gapless fermions is a challenging problem owing to the statistical interactions between fermions and the condensing flux excitations. The conventional scenario then proceeds via a two-step transition, involving a symmetry-breaking transition leading to gapped fermions followed by confinement. In contrast, here, using quantum Monte Carlo simulations, we provide further evidence for a direct, continuous transition and also find numerical evidence for an enlarged S O ( 5 ) symmetry rotating between antiferromagnetism and valence bond solid orders proximate to criticality. Guided by our numerical finding, we develop a field theory description of the direct transition involving an emergent nonabelian [ S U ( 2 ) ] gauge theory and a matrix Higgs field. We contrast our results with the conventional Gross–Neveu–Yukawa transition.

Stripe order from the perspective of the Hubbard model

Abstract: A microscopic understanding of the strongly correlated physics of the cuprates must account for the translational and rotational symmetry breaking that is present across all cuprate families, commonly in the form of stripes. Here we investigate emergence of stripes in the Hubbard model, a minimal model believed to be relevant to the cuprate superconductors, using determinant quantum Monte Carlo (DQMC) simulations at finite temperatures and density matrix renormalization group (DMRG) ground state calculations. By varying temperature, doping, and model parameters, we characterize the extent of stripes throughout the phase diagram of the Hubbard model. Our results show that including the often neglected next-nearest-neighbor hopping leads to the absence of spin incommensurability upon electron-doping and nearly half-filled stripes upon hole-doping. The similarities of these findings to experimental results on both electron and hole-doped cuprate families support a unified description across a large portion of the cuprate phase diagram. The phase diagram of the Hubbard model is studied numerically by varying parameters and suggests that spin stripe order can be observable at accessible temperatures. A team led by Thomas P. Devereaux from Stanford University and colleagues from SLAC National Accelerator Laboratory and University of North Dakota investigate emergence of spin stripe orders in the Hubbard model by tuning various parameters in the determinant quantum Monte Carlo simulations and the density matrix renormalization group calculations. They show that including the next-nearest-neighbor hopping term, which was often neglected in previous studies, in the Hubbard model leads to nearly half-filled spin stripes upon hole-doping, while no stripes upon electron-doping. The consistence of these findings with experimental results on both electron and hole-doped cuprate superconductors supports a unified description across a large portion of the cuprate phase diagram.

Dynamical signature of fractionalization at a deconfined quantum critical point

Abstract: Author(s): Ma, N; Sun, GY; You, YZ; Xu, C; Vishwanath, A; Sandvik, AW; Meng, ZY | Abstract: Deconfined quantum critical points govern continuous quantum phase transitions at which fractionalized (deconfined) degrees of freedom emerge. Here we study dynamical signatures of the fractionalized excitations in a quantum magnet (the easy-plane J-Q model) that realize a deconfined quantum critical point with emergent O(4) symmetry. By means of large-scale quantum Monte Carlo simulations and stochastic analytic continuation of imaginary-time correlation functions, we obtain the dynamic spin-structure factors in the Sx and Sz channels. In both channels, we observe broad continua that originate from the deconfined excitations. We further identify several distinct spectral features of the deconfined quantum critical point, including the lower edge of the continuum and its form factor on moving through the Brillouin zone. We provide field-theoretical and lattice model calculations that explain the overall shapes of the computed spectra, which highlight the importance of interactions and gauge fluctuations to explain the spectral-weight distribution. We make further comparisons with the conventional Landau O(2) transition in a different quantum magnet, at which no signatures of fractionalization are observed. The distinctive spectral signatures of the deconfined quantum critical point suggest the feasibility of its experimental detection in neutron scattering and nuclear magnetic resonance experiments.

Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum Monte Carlo Simulations.

Abstract: Understanding planetary interiors is directly linked to our ability of simulating exotic quantum mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high pressures and temperatures. Equation of state (EOS) tables based on density functional theory are commonly used by planetary scientists, although this method allows only for a qualitative description of the phase diagram. Here we report quantum Monte Carlo (QMC) molecular dynamics simulations of pure H and H-He mixture. We calculate the first QMC EOS at 6000 K for a H-He mixture of a protosolar composition, and show the crucial influence of He on the H metallization pressure. Our results can be used to calibrate other EOS calculations and are very timely given the accurate determination of Jupiter's gravitational field from the NASA Juno mission and the effort to determine its structure.

Properties of Nuclei up to A=16 using Local Chiral Interactions.

Abstract: We report accurate quantum Monte Carlo calculations of nuclei up to $A=16$ based on local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We examine the theoretical uncertainties associated with the chiral expansion and the cutoff in the theory, as well as the associated operator choices in the three-nucleon interactions. While in light nuclei the cutoff variation and systematic uncertainties are rather small, in $^{16}\mathrm{O}$ these can be significant for large coordinate-space cutoffs. Overall, we show that chiral interactions constructed to reproduce properties of very light systems and nucleon-nucleon scattering give an excellent description of binding energies, charge radii, and form factors for all these nuclei, including open-shell systems in $A=6$ and 12.

Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions

Abstract: We propose to accelerate convergence toward full configuration interaction (FCI) energetics by using the coupled-cluster approach, in which singly and doubly excited clusters, needed to determine the energy, are iterated in the presence of their three- and four-body counterparts extracted from FCI quantum Monte Carlo (FCIQMC) propagations. Preliminary calculations for the water molecule at the equilibrium and stretched geometries show that we can accurately extrapolate the FCI energetics based on the early stages of FCIQMC propagations.

Finite correlation length scaling with infinite projected entangled-pair states

Abstract: We show how to accurately study two-dimensional quantum critical phenomena using infinite projected entangled-pair states (iPEPS). We identify the presence of a finite correlation length in the optimal iPEPS approximation to Lorentz-invariant critical states which we use to perform a finite correlation length scaling analysis to determine critical exponents. This is analogous to the one-dimensional finite entanglement scaling with infinite matrix product states. We provide arguments why this approach is also valid in 2D by identifying a class of states that, despite obeying the area law of entanglement, seems hard to describe with iPEPS. We apply these ideas to interacting spinless fermions on a honeycomb lattice and obtain critical exponents which are in agreement with quantum Monte Carlo results. Furthermore, we introduce a new scheme to locate the critical point without the need of computing higher-order moments of the order parameter. Finally, we also show how to obtain an improved estimate of the order parameter in gapless systems, with the 2D Heisenberg model as an example.

Fast and accurate quantum Monte Carlo for molecular crystals

Abstract: Computer simulation plays a central role in modern-day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of materials of great technological importance which are challenging for even the most sophisticated ab initio electronic structure theories to accurately describe. This is partly because they are held together by a balance of weak intermolecular forces but also because the primitive cells of molecular crystals are often substantially larger than those of atomic solids. Here, we demonstrate that diffusion quantum Monte Carlo (DMC) delivers subchemical accuracy for a diverse set of molecular crystals at a surprisingly moderate computational cost. As such, we anticipate that DMC can play an important role in understanding and predicting the properties of a large number of molecular crystals, including those built from relatively large molecules which are far beyond reach of other high-accuracy methods.

Ultradilute quantum liquid drops

Abstract: Using quantum Monte Carlo methods we have studied dilute Bose-Bose mixtures with attractive interspecies interaction in the limit of zero temperature. The calculations are exact within some statistical noise and thus go beyond previous perturbative estimations. By tuning the intensity of the attraction, we observe the evolution of an $N$-particle system from a gas to a self-bound liquid drop. This observation agrees with recent experimental findings and allows for the study of an ultradilute liquid.

Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas.

Abstract: We suggest an efficient method to resolve electronic cusps in electronic structure calculations through the use of an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to two-body operators only, and its use incurs almost no additional computational overhead compared to that of the original Hamiltonian. We apply this method in combination with the full configuration interaction quantum Monte Carlo (FCIQMC) method to the homogeneous electron gas. As a projection technique, the non-Hermitian nature of the transcorrelated Hamiltonian does not cause complications or numerical difficulties for FCIQMC. The rate of convergence of the total energy to the complete basis set limit is improved from O(M−1) to O(M−5/3), where M is the total number of orbital basis functions.

Kekulé valence bond order in an extended Hubbard model on the honeycomb lattice with possible applications to twisted bilayer graphene

Abstract: Motivated by recent experimental findings of correlating insulator and superconductor behavior in twisted bilayer graphene, the authors study a cluster charge interaction model on a honeycomb lattice. The cluster charge is defined on the dual lattice of honeycomb to mimic charge centers forming a triangular lattice found in experiments. Based on unbiased sign-problem-free quantum Monte Carlo simulations, the authors determine the phase diagram for this model. It features a fermionic quantum critical point with chiral XY universality and a Kekul\'e valence bond solid phase at intermediate interaction, which may be related to the correlating insulator phase found in experiments. This is an example of the rich phases found in a simple model without artificial design.

Structural characteristics of strongly coupled ions in a dense quantum plasma.

Abstract: The structural properties of strongly coupled ions in dense plasmas with moderately to strongly degenerate electrons are investigated in the framework of the one-component plasma model of ions interacting through a screened pair interaction potential. Special focus is put on the description of the electronic screening in the Singwi-Tosi-Land-Sjolander (STLS) approximation. Different cross-checks and analyses using ion potentials obtained from ground-state quantum Monte Carlo data, the random phase approximation (RPA), and existing analytical models are presented for the computation of the structural properties, such as the pair distribution and the static structure factor, of strongly coupled ions. The results are highly sensitive to the features of the screened pair interaction potential. This effect is particularly visible in the static structure factor. The applicability range of the screened potential computed from STLS is identified in terms of density and temperature of the electrons. It is demonstrated that at r_{s}>1, where r_{s} is the ratio of the mean interelectronic distance to the Bohr radius, electronic correlations beyond RPA have a nonnegligible effect on the structural properties. Additionally, the applicability of the hypernetted chain approximation for the calculation of the structural properties using the screened pair interaction potential is analyzed employing the effective coupling parameter approach.

Entanglement Hamiltonians of lattice models via the Bisognano-Wichmann theorem

Abstract: The modular (or entanglement) Hamiltonian correspondent to the half-space bipartition of a quantum state uniquely characterizes its entanglement properties. However, in the context of lattice models, its explicit form is analytically known only for the two spin chains and certain free theories in one dimension. In this work, we provide a thorough investigation of entanglement Hamiltonians in lattice models obtained via the Bisognano-Wichmann theorem, which provides an explicit functional form for the entanglement Hamiltonian itself in quantum field theory. Our study encompasses a variety of one- and two-dimensional models, supporting diverse quantum phases and critical points, and, most importantly, scanning several universality classes, including Ising, Potts, and Luttinger liquids. We carry out extensive numerical simulations based on the density matrix renormalization group method, exact diagonalization, and quantum Monte Carlo. In particular, we compare the exact entanglement properties and correlation functions to those obtained applying the Bisognano-Wichmann theorem on the lattice. We carry out this comparison on both the eigenvalues and eigenvectors of the entanglement Hamiltonian, and expectation values of correlation functions and order parameters. Our results evidence that as long as the low-energy description of the lattice model is well captured by a Lorentz-invariant quantum field theory, the Bisognano-Wichmann theorem provides a qualitatively and quantitatively accurate description of the lattice entanglement Hamiltonian. The resulting framework paves the way to direct studies of entanglement properties utilizing well-established statistical mechanics methods and experiments.

Revisiting the hybrid quantum Monte Carlo method for Hubbard and electron-phonon models

Abstract: A unique feature of the hybrid quantum Monte Carlo (HQMC) method is the potential to simulate negative sign free lattice fermion models with subcubic scaling in system size. Here we will revisit the algorithm for various models. We will show that for the Hubbard model the HQMC suffers from ergodicity issues and unbounded forces in the effective action. Solutions to these issues can be found in terms of a complexification of the auxiliary fields. This implementation of the HQMC that does not attempt to regularize the fermionic matrix so as to circumvent the aforementioned singularities does not outperform single spin flip determinantal methods with cubic scaling. On the other hand we will argue that there is a set of models for which the HQMC is very efficient. This class is characterized by effective actions free of singularities. Using the Majorana representation, we show that models such as the Su-Schrieffer-Heeger Hamiltonian at half filling and on a bipartite lattice belong to this class. For this specific model subcubic scaling is achieved.

Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of FeS.

Abstract: In diffusion Monte Carlo (DMC) methods, the nodes (or zeroes) of the trial wave function dictate the magnitude of the fixed-node (FN) error. In standard DMC implementations, the nodes are optimized by stochastically optimizing a short multideterminant expansion in the presence of an explicitly correlated Jastrow factor. Here, following a recent proposal, we pursue a different route and consider the nodes of selected configuration interaction (sCI) expansions built with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm. By increasing the size of the sCI expansion, these nodes can be systematically and deterministically improved. The present methodology is used to investigate the properties of the transition metal sulfide molecule FeS. This apparently simple molecule has been shown to be particularly challenging for electronic structure theory methods due to the proximity of two low-energy quintet electronic states of different spatial symmetry and the difficult...

Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes.

Abstract: Quantum Monte Carlo (QMC) is a stochastic method that has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state energies. Here, we show that within a Jastrow-free QMC protocol relying on a deterministic and systematic construction of nodal surfaces using selected configuration interaction (sCI) expansions, one is able to obtain accurate excitation energies at the fixed-node diffusion Monte Carlo (FN-DMC) level. This evidences that the fixed-node errors in the ground and excited states obtained with sCI wave functions cancel out to a large extent. Our procedure is tested on two small organic molecules (water and formaldehyde) for which we report all-electron FN-DMC calculations. For both the singlet and triplet manifolds, accurate vertical excitation energies are obtained with relatively compact multideterminant expansions built with small (typically double-ζ) basis sets.

Auxiliary field diffusion Monte Carlo calculations of light and medium-mass nuclei with local chiral interactions

Abstract: Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective-field-theory interactions. In this work, we present a detailed description of the auxiliary field diffusion Monte Carlo algorithm for nuclei in combination with local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We show results for the binding energy, charge radius, charge form factor, and Coulomb sum rule in nuclei with $3\ensuremath{\le}A\ensuremath{\le}16$. Particular attention is devoted to the effect of different operator structures in the three-body force for different cutoffs. The outcomes suggest that local chiral interactions fit to few-body observables give a very good description of the ground-state properties of nuclei up to $^{16}\mathrm{O}$, with the exception of one fit for the softer cutoff which predicts overbinding in larger nuclei.

Toward a predictive theory of correlated materials.

Abstract: Correlated electron materials display a rich variety of notable properties ranging from unconventional superconductivity to metal-insulator transitions. These properties are of interest from the point of view of applications but are hard to treat theoretically, as they result from multiple competing energy scales. Although possible in more weakly correlated materials, theoretical design and spectroscopy of strongly correlated electron materials have been a difficult challenge for many years. By treating all the relevant energy scales with sufficient accuracy, complementary advances in Green's functions and quantum Monte Carlo methods open a path to first-principles computational property predictions in this class of materials.