A numerical method to compute derivatives of functions of large complex matrices and its application to the overlap Dirac operator at finite chemical potential

We present a method for the numerical calculation of derivatives of functions of general complex matrices. The method can be used in combination with any algorithm that evaluates or approximates the desired matrix function, in particular with implicit Krylov-Ritz-type approximations. An important use case for the method is the evaluation of the overlap Dirac operator in lattice Quantum Chromodynamics (QCD) at finite chemical potential, which requires the application of the sign function of a non-Hermitian matrix to some source vector. While the sign function of non-Hermitian matrices in practice cannot be efficiently approximated with source-independent polynomials or rational functions, sufficiently good approximating polynomials can still be constructed for each particular source vector. Our method allows for an efficient calculation of the derivatives of such implicit approximations with respect to the gauge field or other external parameters, which is necessary for the calculation of conserved lattice currents or the fermionic force in Hybrid Monte-Carlo or Langevin simulations. We also give an explicit deflation prescription for the case when one knows several eigenvalues and eigenvectors of the matrix being the argument of the differentiated function. We test the method for the two-sided Lanczos approximation of the finite-density overlap Dirac operator on realistic $SU(3)$ gauge field configurations on lattices with sizes as large as $14\times14^3$ and $6\times18^3$.Comment: 26 pages elsarticle style, 5 figures minor text changes, journal versio

New Algebraic Formulation of Density Functional Calculation

This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent, matrix-based formulation of generalized density functional theories which reduces the development, implementation, and dissemination of new ab initio techniques to the derivation and transcription of a few lines of algebra. This new framework enables us to concisely demystify the inner workings of fully functional, highly efficient modern ab initio codes and to give complete instructions for the construction of such for calculations employing arbitrary basis sets. Within this framework, we also discuss in full detail a variety of leading-edge ab initio techniques, minimization algorithms, and highly efficient computational kernels for use with scalar as well as shared and distributed-memory supercomputer architectures

Random matrix analysis of the QCD sign problem for general topology

Motivated by the important role played by the phase of the fermion determinant in the investigation of the sign problem in lattice QCD at nonzero baryon density, we derive an analytical formula for the average phase factor of the fermion determinant for general topology in the microscopic limit of chiral random matrix theory at nonzero chemical potential, for both the quenched and the unquenched case. The formula is a nontrivial extension of the expression for zero topology derived earlier by Splittorff and Verbaarschot. Our analytical predictions are verified by detailed numerical random matrix simulations of the quenched theory.Comment: 33 pages, 9 figures; v2: minor corrections, references added, figures with increased statistics, as published in JHE

The QCD sign problem and dynamical simulations of random matrices

At nonzero quark chemical potential dynamical lattice simulations of QCD are hindered by the sign problem caused by the complex fermion determinant. The severity of the sign problem can be assessed by the average phase of the fermion determinant. In an earlier paper we derived a formula for the microscopic limit of the average phase for general topology using chiral random matrix theory. In the current paper we present an alternative derivation of the same quantity, leading to a simpler expression which is also calculable for finite-sized matrices, away from the microscopic limit. We explicitly prove the equivalence of the old and new results in the microscopic limit. The results for finite-sized matrices illustrate the convergence towards the microscopic limit. We compare the analytical results with dynamical random matrix simulations, where various reweighting methods are used to circumvent the sign problem. We discuss the pros and cons of these reweighting methods.Comment: 34 pages, 3 figures, references added, as published in JHE

Fermionic Operator Mixing in Holographic p-wave Superfluids

We use gauge-gravity duality to compute spectral functions of fermionic operators in a strongly-coupled defect field theory in p-wave superfluid states. The field theory is (3+1)-dimensional N=4 supersymmetric SU(Nc) Yang-Mills theory, in the 't Hooft limit and with large coupling, coupled to two massless flavors of (2+1)-dimensional N=4 supersymmetric matter. We show that a sufficiently large chemical potential for a U(1) subgroup of the global SU(2) isospin symmetry triggers a phase transition to a p-wave superfluid state, and in that state we compute spectral functions for the fermionic superpartners of mesons valued in the adjoint of SU(2) isospin. In the spectral functions we see the breaking of rotational symmetry and the emergence of a Fermi surface comprised of isolated points as we cool the system through the superfluid phase transition. The dual gravitational description is two coincident probe D5-branes in AdS5 x S5 with non-trivial worldvolume SU(2) gauge fields. We extract spectral functions from solutions of the linearized equations of motion for the D5-branes' worldvolume fermions, which couple to one another through the worldvolume gauge field. We develop an efficient method to compute retarded Green's functions from a system of coupled bulk fermions. We also perform the holographic renormalization of free bulk fermions in any asymptotically Euclidean AdS space.Comment: 68 pages, 25 eps files in 9 figures; v2 minor corrections, added two references, version published in JHE

Machine-learning of atomic-scale properties based on physical principles

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train from linear functionals of the potential energy, such as the total energy and atomic forces. We then give a detailed account of the Smooth Overlap of Atomic Positions (SOAP) representation and kernel, showing how it arises from an abstract representation of smooth atomic densities, and how it is related to several popular density-based representations of atomic structure. We also discuss recent generalisations that allow fine control of correlations between different atomic species, prediction and fitting of tensorial properties, and also how to construct structural kernels---applicable to comparing entire molecules or periodic systems---that go beyond an additive combination of local environments

Transport Properties of Chiral Fermions

Anomalous transport phenomena have their origin in the chiral anomaly, the anomalous non-conservation of the axial charge, and can arise in systems with chiral fermions. The anomalous transport properties of free fermions are well understood, but little is known about possible corrections to the anomalous transport coefficients that can occur if the fermions are strongly interacting. The main goal of this thesis is to study anomalous transport effects in media with strongly interacting fermions. In particular, we investigate the Chiral Magnetic Effect (CME) in a Weyl Semimetal (WSM) and the Chiral Separation Effect (CSE) in finite-density Quantum Chromodynamics (QCD). The recently discovered WSMs are solid state crystals with low-energy excitations that behave like Weyl fermions. The inter-electron interaction in WSMs is typically very strong and non-perturbative calculations are needed to connect theory and experiment. To realistically model an interacting, parity-breaking WSM we use a tight-binding lattice Hamiltonian with Wilson-Dirac fermions. This model features a non-trivial phase diagram and has a phase (Aoki phase/axionic insulator phase) with spontaneously broken CP-symmetry, corresponding to the phase with spontaneously broken chiral symmetry for interacting continuum Dirac fermions. We use a mean-field ansatz to study the CME in spatially modulated magnetic fields and find that it vanishes in the Aoki phase. Moreover, our calculations show that outside of the Aoki phase the electron interaction has only a minor influence on the CME. We observe no enhancement of the magnitude of the CME current. For our non-perturbative study of the CSE in QCD we use the framework of lattice QCD with overlap fermions. We work in the quenched approximation to avoid the sign problem that comes with introducing a finite chemical potential on the lattice. The overlap operator calls for the evaluation of the sign function of a matrix with a dimension proportional to the volume of the lattice. For reasonably large lattices it is not feasible to compute the matrix sign function exactly and one has to resort to approximation methods. To compute conserved currents for the overlap operator it is necessary to take derivatives of the overlap operator with respect to the U(1) lattice gauge field. Depending on which approximation is used to evaluate the overlap operator it is not always clear how to compute this derivative. We develop and implement a new numerical method to take derivatives of matrix functions. This method makes it possible to calculate the conserved currents of the finite-density overlap operator with high precision and opens the way to explore anomalous transport phenomena on the lattice. We study the CSE in the confining and deconfining phase of QCD. On very small lattices we observe corrections to the CSE in the phase with broken chiral symmetry, which seem to be of topological origin. For larger lattices we find that in both phases the CSE current is the same as for free fermions