Complex Langevin Dynamics Research Articles

Numerical Techniques for Applications of Analytical Theories to Sequence-Dependent Phase Separations of Intrinsically Disordered Proteins.

Biomolecular condensates, physically underpinned to a significant extent by liquid-liquid phase separation (LLPS), are now widely recognized by numerous experimental studies to be of fundamental biological, biomedical, and biophysical importance. In the face of experimental discoveries, analytical formulations emerged as a powerful yet tractable tool in recent theoretical investigations of the role of LLPS in the assembly and dissociation of these condensates. The pertinent LLPS often involves, though not exclusively, intrinsically disordered proteins engaging in multivalent interactions that are governed by their amino acid sequences. For researchers interested in applying these theoretical methods, here we provide a practical guide to a set of computational techniques devised for extracting sequence-dependent LLPS properties from analytical formulations. The numerical procedures covered include those for the determination of spinodal and binodal phase boundaries from a general free energy function with examples based on the random phase approximation in polymer theory, construction of tie lines for multiple-component LLPS, and field-theoretic simulation of multiple-chain heteropolymeric systems using complex Langevin dynamics. Since a more accurate physical picture often requires comparing analytical theory against explicit-chain model predictions, a commonly utilized methodology for coarse-grained molecular dynamics simulations of sequence-specific LLPS is also briefly outlined.

Monte Carlo sampling of complex actions in extended state spaces

Path integrals with complex actions are encountered for many physical systems ranging from spin- or mass-imbalanced atomic gases and graphene to quantum chromodynamics at finite density to the nonequilibrium evolution of quantum systems. Many computational approaches have been developed for tackling the sign problem emerging for complex actions. Among these, complex Langevin dynamics has the appeal of general applicability. One of its key challenges is the potential convergence of the dynamics to unphysical fixed points. The statistical sampling process at such a fixed point is not based on the physical action and hence leads to wrong predictions. Moreover, its unphysical nature is hard to detect due to the implicit nature of the process. In the present work we set up a general approach based on a Markov chain Monte Carlo scheme in an extended state space. In this approach we derive an explicit real sampling process for generalized complex Langevin dynamics. Subject to a set of constraints, this sampling process is the physical one. These constraints originate from the detailed-balance equationssatisfied by the Monte Carlo scheme. This allows us to rederive complex Langevin dynamics from a new perspective and establishes a framework for the explicit construction of new sampling schemes for complex actions.

Stable solvers for real-time Complex Langevin

This study explores the potential of modern implicit solvers for stochastic partial differential equations in the simulation of real-time complex Langevin dynamics. Not only do these methods offer asymptotic stability, rendering the issue of runaway solution moot, but they also allow us to simulate at comparatively large Langevin time steps, leading to lower computational cost. We compare different ways of regularizing the underlying path integral and estimate the errors introduced due to the finite Langevin time steps. Based on that insight, we implement benchmark (non-)thermal simulations of the quantum anharmonic oscillator on the canonical Schwinger-Keldysh contour of short real-time extent.

Complex Langevin simulations of zero-dimensional supersymmetric quantum field theories

We investigate the possibility of spontaneous supersymmetry breaking in a class of zero-dimensional ${\cal N} = 2$ supersymmetric quantum field theories, with complex actions, using complex Langevin dynamics and stochastic quantization. Our simulations successfully capture the presence or absence of supersymmetry breaking in these models. The expectation value of the auxiliary field under twisted boundary conditions was used as an order parameter to capture spontaneous supersymmetry breaking in these models.

Complex Langevin dynamics in large N unitary matrix models

Using complex Langevin dynamics we examine the phase structure of complex unitary matrix models and compare the numerical results with analytic results found at large $N$. The actions we consider are manifestly complex, and thus the dominant contribution to the path integral comes from the space of complexified gauge field configuration. For this reason, the eigenvalues of unitary matrix lie off the unit circle and venture out in the complex plane. One example of a complex unitary matrix model, with Polyakov line as the unitary matrix, is an effective description of a QCD at finite density and temperature with $N$ number of colors and $N_f$ number of quark flavors defined on the manifold $S^1 \times S^3$. A distinct feature of this model, the occurrence of a series of Gross-Witten-Wadia transitions, as a function of the quark chemical potential, is reproduced using complex Langevin simulations. We simulate several other observables including Polyakov lines and quark number density, for large $N$ and $N_f$ and found excellent match with the analytic results.

Complex Langevin dynamics and zeroes of the fermion determinant

QCD at nonzero baryon chemical potential suffers from the sign problem, due to the complex quark determinant. Complex Langevin dynamics can provide a solution, provided certain conditions are met. One of these conditions, holomorphicity of the Langevin drift, is absent in QCD since zeroes of the determinant result in a meromorphic drift. We first derive how poles in the drift affect the formal justification of the approach and then explore the various possibilities in simple models. The lessons from these are subsequently applied to both heavy dense QCD and full QCD, and we find that the results obtained show a consistent picture. We conclude that with careful monitoring, the method can be justified a posteriori, even in the presence of meromorphicity.

Complex Langevin simulations of a finite density matrix model for QCD

We study a random matrix model for QCD at finite density via complex Langevin dynamics. This model has a phase transition to a phase with nonzero baryon density. We study the convergence of the algorithm as a function of the quark mass and the chemical potential and focus on two main observables: the baryon density and the chiral condensate. For simulations close to the chiral limit, the algorithm has wrong convergence properties when the quark mass is in the spectral domain of the Dirac operator. A possible solution of this problem is discussed.

Fermion bag approach for the massive Thirring model at finite density

We consider the 2+1 dimensional massive Thirring model with one flavor at finite density. Two numerical methods, fermion bag approach and complex Langevin dynamics, are used to calculate the chiral condensate and fermion density of this model. The numerical results obtained by fermion bag approach are compared with those obtained by complex Langevin dynamics. They are also compared with those obtained under phase quenched approximation. We show that in some range of fermion coupling strength and chemical potential the sign problem in fermion bag approach is mild, while it becomes severe for the complex Langevin dynamics.

Improvement in complex Langevin dynamics from a view point of Lefschetz thimbles

We develop a way of improving complex Langevin dynamics motivated by the Lefschetz-thimble decomposition of integrals. In our method, arbitrary observables of an original model with multiple Lefschetz thimbles are computed by a modified model with a single thimble. We apply our modification method to a one-dimensional integral in which the naive implementation of the complex Langevin dynamics fails to reproduce the exact results due to the severe sign problem. We show that the toy model can be modified so that the new model consists of a single Lefschetz thimble. We find that correct results can be obtained by the improved complex Langevin dynamics.

The QCD phase diagram in the limit of heavy quarks using complex Langevin dynamics

Complex Langevin simulations allow numerical studies of theories that exhibit a sign problem, such as QCD, and are thereby potentially suitable to determine the QCD phase diagram from first principles. Here we study QCD in the limit of heavy quarks for a wide range of temperatures and chemical potentials. Our results include an analysis of the adaptive gauge cooling technique, which prevents large excursions into the non-compact directions of the SL($3, \mathbb{C}$) manifold. We find that such excursions may appear spontaneously and change the statistical distribution of physical observables, which leads to disagreement with known results. Results whose excursions are sufficiently small are used to map the boundary line between confined and deconfined quark phases.

Introductory lectures on lattice QCD at nonzero baryon number

These lecture notes contain an elementary introduction to lattice QCD at nonzero chemical potential. Topics discussed include chemical potential in the continuum and on the lattice; the sign, overlap and Silver Blaze problems; the phase boundary at small chemical potential; imaginary chemical potential; and complex Langevin dynamics. An incomplete overview of other approaches is presented as well. These lectures are meant for postgraduate students and postdocs with an interest in extreme QCD. A basic knowledge of lattice QCD is assumed but not essential. Some exercises are included at the end.

Complex Langevin dynamics for dynamical QCD at nonzero chemical potential: A comparison with multiparameter reweighting

We study lattice QCD at non-vanishing chemical potential using the complex Langevin equation. We compare the results with multi-parameter reweighting both from $\mu=0$ and phase quenched ensembles. We find a good agreement for lattice spacings below $\approx$0.15 fm. On coarser lattices the complex Langevin approach breaks down. Four flavors of staggered fermions are used on $N_t=4, 6$ and 8 lattices. For one ensemble we also use two flavors to investigate the effects of rooting.

Effects of thermal fluctuations on directed self-assembly in cylindrical confinement

We investigate the directed self-assembly (DSA) of cylinder-forming block copolymers inside cylindrical guiding templates. To complement and corroborate our experimental investigations, we use field-theoretic simulations to examine the fluctuation-induced variations in the size and position of the cylindrical microdomain that forms in the middle of the guiding hole. Our study goes beyond the usual mean-field approximation and self-consistent field theory simulations (SCFT) and incorporates the effects of thermal fluctuations in the description of the self-assembly process using complex Langevin (CL) dynamics. In addition to CL simulations, we present an efficient SCFT-based approach that can inform about the positional error of the formed cylinders. In this new scheme, an external chemical-potential field is applied to displace the inner cylinder away from its centered, lowest energy configuration. In both our experimental and modeling efforts, we focus on two wall-wetting conditions: (1) minor-block-attractive sidewalls and bottom substrates and neutral top surfaces and (2) neutral sidewalls, substrates, and top surfaces. For both cases, we explore the properties of the formed cylinders, including fluctuations in the center position and the size of the domain, for various prepattern conditions. Our results indicate robust critical dimensions (CDs) of the DSA cylinders relative to the prepattern CD, with a standard deviation <0.9 nm. Likewise, we find that the DSA cylinders are accurately registered in the center of the guiding hole, with deviations in the hole-in-hole distance on the order of ∼0.7 to 1.4 nm, translating to errors in the hole-to-hole distance of ∼1 to 2 nm.

Simulating QCD at nonzero baryon density to all orders in the hopping parameter expansion

Progress in simulating QCD at nonzero baryon density requires, amongst others, substantial numerical effort. Here we propose two different expansions to all orders in the hopping parameter, preserving the full Yang-Mills action, which are much cheaper to simulate. We carry out simulations using complex Langevin dynamics, both in the hopping expansions and in the full theory, for two flavours of Wilson fermions, and agreement is seen at sufficiently high order in the expansion. These results provide support for the use of complex Langevin dynamics to study QCD at nonzero density, both in the full and the expanded theory, and for the convergence of the latter.

Restricted phase-space approximation in real-time stochastic quantization

We perform and extend real-time numerical simulation of a low-dimensional scalar field theory or a quantum mechanical system using stochastic quantization. After a brief review of the quantization method and the complex Langevin dynamics, we calculate the propagator and make a comparison with analytical results. This is a first step toward general applications, and we focus only on the vacuum properties of the theory; this enables us to handle the boundary condition with the iϵ prescription in frequency space. While we can control stability of the numerical simulation for any coupling strength, our results turn out to flow into an unphysical fixed-point, which is qualitatively understood from the corresponding Fokker–Planck equation. We propose a simple truncation scheme, “restricted phase-space approximation”, to avoid the unphysical fixed-point. With this method, we obtain stable results at reasonably good accuracy. Finally we give a short discussion on the closed-time path formalism and demonstrate the direct computation of the vacuum expectation value not with the iϵ prescription but from an explicit construction of the Feynman kernel.

Some remarks on Lefschetz thimbles and complex Langevin dynamics

Lefschetz thimbles and complex Langevin dynamics both provide a means to tackle the numerical sign problem prevalent in theories with a complex weight in the partition function, e.g. due to nonzero chemical potential. Here we collect some findings for the quartic model, and for U(1) and SU(2) models in the presence of a determinant, which have some features not discussed before, due to a singular drift. We find evidence for a relation between classical runaways and stable thimbles, and give an example of a degenerate fixed point. We typically find that the distributions sampled in complex Langevin dynamics are related to the thimble(s), but with some important caveats, for instance due to the presence of unstable fixed points in the Langevin dynamics.

Complex Langevin dynamics for chiral random matrix theory

We apply complex Langevin dynamics to chiral random matrix theory at nonzero chemical potential. At large quark mass, the simulations agree with the analytical results while incorrect convergence is found for small quark masses. The region of quark masses for which the complex Langevin dynamics converges incorrectly is identified as the region where the fermion determinant frequently traces out a path surrounding the origin of the complex plane during the Langevin flow. This links the incorrect convergence to an ambiguity in the Langevin force due to the presence of the logarithm of the fermion determinant in the action.

Lefschetz thimbles and stochastic quantization: Complex actions in the complex plane

Lattice field theories with a complex action can be studied numerically by allowing a complexified configuration space to be explored. Here we compare the recently introduced formulation on a Lefschetz thimble with the result from stochastic quantization (or complex Langevin dynamics) in the case of a simple model and contrast the distributions being sampled. We also study the role of the residual phase on the Lefschetz thimble.

Localised distributions and criteria for correctness in complex Langevin dynamics

Complex Langevin dynamics can solve the sign problem appearing in numerical simulations of theories with a complex action. In order to justify the procedure, it is important to understand the properties of the real and positive distribution, which is effectively sampled during the stochastic process. In the context of a simple model, we study this distribution by solving the Fokker–Planck equation as well as by brute force and relate the results to the recently derived criteria for correctness. We demonstrate analytically that it is possible that the distribution has support in a strip in the complexified configuration space only, in which case correct results are expected.

Controlling complex Langevin dynamics at finite density

At nonzero chemical potential the numerical sign problem in lattice field theory limits the use of standard algorithms based on importance sampling. Complex Langevin dynamics provides a possible solution, but it has to be applied with care. In this review, we first summarise our current understanding of the approach, combining analytical and numerical insight. In the second part we study SL(N,C) gauge cooling, which was introduced recently as a tool to control complex Langevin dynamics in nonabelian gauge theories. We present new results in Polyakov chain models and in QCD with heavy quarks and compare various adaptive cooling implementations.