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DOE OSTI2026

Advanced measurement techniques in quantum Monte Carlo: The permutation matrix representation approach

In a typical finite temperature quantum Monte Carlo (QMC) simulation, estimators for simple static observables such as specific heat and magnetization are known. With a great deal of system-specific manual labor, one can sometimes also derive more complicated non-local or even dynamic observable estimators. In contrast, we show that arbitrary static observables can be estimated within the permutation matrix representation (PMR) flavor for any Hamiltonian. We then generalize these results to general imaginary-time correlation functions and non-trivial integrated susceptibilities thereof. Finally, we demonstrate the practical versatility of our method by estimating various non-local, random observables for the transverse-field Ising model on a square lattice and a toy random model.

Permutation matrix representation↗

DOE OSTI2020

Permutation matrix representation quantum Monte Carlo

We present a quantum Monte Carlo algorithm for the simulation of general quantum and classical many-body models within a single unifying framework. The algorithm builds on a power series expansion of the quantum partition function in its off-diagonal terms and is both parameter-free and Trotter error-free. In our approach, the quantum dimension consists of products of elements of a permutation group. As such, it allows for the study of a very wide variety of models on an equal footing. To demonstrate the utility of our technique, we use it to clarify the emergence of the sign problem in the simulations of non-stoquastic physical models. We showcase the flexibility of our algorithm and the advantages it offers over existing state-of-the-art by simulating transverse- field Ising model Hamiltonians and comparing the performance of our technique against that of the stochastic series expansion algorithm. Furthermore, we also study a transverse-field Ising model augmented with randomly chosen two-body transverse-field interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1975

Superradiant effects on pulse propagation in resonant media

Adopting the so-called genealogical construction, the eigenstates of collective operators can be expressed corresponding to a specified mode for an N-atom system in terms of those for an (N-1)-atom system. Matrix element of a collective operator of an arbitrary mode is presented which can be written as the product of an m-dependent factor and an m-independent reduced matrix element (RME). A set of recursion formulas for the RME was obtained. A graphical representation of the RME on the branching diagram for binary irreducible representations of permutation groups was then introduced. This gave a simple and systematic way of calculating the RME. Results show explicitly the geometry dependence of superradiance and the relative importance of r-conserving and r-nonconserving processes and clears up the chief difficulty encounted in the problem of N two-level atoms, spread over large regions, interacting with a multimode radiation field.

Lee, C.↗

NASA NTRS1975

Diagrammatic technique for calculating matrix elements of collective operators in superradiance

Adopting the so-called genealogical construction, one can express the eigenstates of collective operators corresponding to a specified mode for an N-atom system in terms of those for an (N-1) atom system. Using these Dicke states as bases and using the Wigner-Eckart theorem, a matrix element of a collective operator of an arbitrary mode can be written as the product of an m-dependent factor and an m-independent reduced matrix element (RME). A set of recursion formulas for the RME is obtained. A graphical representation of the RME on the branching diagram for binary irreducible representations of permutation groups is then introduced. This gives a simple and systematic way of calculating the RME. This method is especially useful when the cooperation number r is close to N/2, where almost exact asymptotic expressions can be obtained easily. The result shows explicity the geometry dependence of superradiance and the relative importance of r-conserving and r-nonconserving processes.

Lee, C. T.↗

DOE OSTI2022

Graph Partitioning and Sparse Matrix Ordering using Reinforcement Learning and Graph Neural Networks

We present a novel method for graph partitioning, based on reinforcement learning and graph convolutional neural networks. Our approach is to recursively partition coarser representations of a given graph. The neural network is implemented using SAGE graph convolution layers, and trained using an advantage actor critic (A2C) agent. We present two variants, one for finding an edge separator that minimizes the normalized cut or quotient cut, and one that finds a small vertex separator. The vertex separators are then used to construct a nested dissection ordering to permute a sparse matrix so that its triangular factorization will incur less fill-in. The partitioning quality is compared with partitions obtained using METIS and SCOTCH, and the nested dissection ordering is evaluated in the sparse solver SuperLU. Our results show that the proposed method achieves similar partitioning quality as METIS and SCOTCH. Furthermore, the method generalizes across different classes of graphs, and works well on a variety of graphs from the SuiteSparse sparse matrix collection.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Enabling complete multichannel nonadiabatic dynamics: A global representation of the two-channel coupled, 1,2 1 A and 1 3 A states of NH 3 using neural networks

Global coupled three-state two-channel potential energy and property/interaction (dipole and spin–orbit coupling) surfaces for the dissociation of NH 3 (Ã) into NH + H 2 and NH 2 + H are reported. The permutational invariant polynomial-neural network approach is used to simultaneously fit and diabatize the electronic Hamiltonian by fitting the energies, energy gradients, and derivative couplings of the two coupled lowest-lying singlet states as well as fitting the energy and energy gradients of the lowest-lying triplet state. The key issue in fitting property matrix elements in the diabatic basis is that the diabatic surfaces must be smooth, that is, the diabatization must remove spikes in the original adiabatic property surfaces attributable to the switch of electronic wavefunctions at the conical intersection seam. Here, we employ the fit potential energy matrix to transform properties in the adiabatic representation to a quasi-diabatic representation and remove the discontinuity near the conical intersection seam. The property matrix elements can then be fit with smooth neural network functions. The coupled potential energy surfaces along with the dipole and spin–orbit coupling surfaces will enable more accurate and complete treatment of optical transitions, as well as nonadiabatic internal conversion and intersystem crossing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

On the nonadiabatic collisional quenching of OH(A) by H 2 : a four coupled quasi-diabatic state description

A four-state diabatic potential energy matrix (DPEM), H d , for the description of the nonadiabatic quenching of OH(A 2 Σ + ) by collisions with H 2 is reported. The DPEM is constructed as a fit to adiabatic energies, energy gradients, and derivative couplings obtained exclusively from multireference configuration interaction wave functions. A four-adiabatic-electronic-state representation is used in order to describe all energetically accessible regions of the nuclear coordinate space. Partial permutation-inversion symmetry is incorporated into the representation. Here, the fit is based on electronic structure data at 42 882 points, described by over 1.6 million least squares equations with a root mean square (mean unsigned) error of 178(83) cm –1 . Comparison of ab initio and H d determined minima, saddle points, and energy minimized points on C 2v , C s , C ∞v , and C 1 (noncoplanar) portions of two conical intersection seams are used to establish the accuracy of the H d .

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Lorentz invariance of basis tensor gauge theory

Basis tensor gauge theory (BTGT) is a vierbein analog reformulation of ordinary gauge theories in which the vierbein field describes the Wilson line. After a brief review of the BTGT, we clarify the Lorentz group representation properties associated with the variables used for its quantization. In particular, we show that starting from an SO(1,3) representation satisfying the Lorentz-invariant U(1,3) matrix constraints, BTGT introduces a Lorentz frame choice to pick the Abelian group manifold generated by the Cartan subalgebra of U(1,3) for the convenience of quantization even though the theory is frame independent. This freedom to choose a frame can be viewed as an additional symmetry of BTGT that was not emphasized before. We then show how an [Formula: see text] permutation symmetry and a parity symmetry of frame fields natural in BTGT can be used to construct renormalizable gauge theories that introduce frame-dependent fields but remain frame independent perturbatively without any explicit reference to the usual gauge field.

Physics↗

NASA NTRS2009

Constructing LDPC Codes from Loop-Free Encoding Modules

A method of constructing certain low-density parity-check (LDPC) codes by use of relatively simple loop-free coding modules has been developed. The subclasses of LDPC codes to which the method applies includes accumulate-repeat-accumulate (ARA) codes, accumulate-repeat-check-accumulate codes, and the codes described in Accumulate-Repeat-Accumulate-Accumulate Codes (NPO-41305), NASA Tech Briefs, Vol. 31, No. 9 (September 2007), page 90. All of the affected codes can be characterized as serial/parallel (hybrid) concatenations of such relatively simple modules as accumulators, repetition codes, differentiators, and punctured single-parity check codes. These are error-correcting codes suitable for use in a variety of wireless data-communication systems that include noisy channels. These codes can also be characterized as hybrid turbolike codes that have projected graph or protograph representations (for example see figure); these characteristics make it possible to design high-speed iterative decoders that utilize belief-propagation algorithms. The present method comprises two related submethods for constructing LDPC codes from simple loop-free modules with circulant permutations. The first submethod is an iterative encoding method based on the erasure-decoding algorithm. The computations required by this method are well organized because they involve a parity-check matrix having a block-circulant structure. The second submethod involves the use of block-circulant generator matrices. The encoders of this method are very similar to those of recursive convolutional codes. Some encoders according to this second submethod have been implemented in a small field-programmable gate array that operates at a speed of 100 megasymbols per second. By use of density evolution (a computational- simulation technique for analyzing performances of LDPC codes), it has been shown through some examples that as the block size goes to infinity, low iterative decoding thresholds close to channel capacity limits can be achieved for the codes of the type in question having low maximum variable node degrees. The decoding thresholds in these examples are lower than those of the best-known unstructured irregular LDPC codes constrained to have the same maximum node degrees. Furthermore, the present method enables the construction of codes of any desired rate with thresholds that stay uniformly close to their respective channel capacity thresholds.

Divsalar, Dariush↗

NASA NTRS1977

On the representation matrices of the spin permutation group

A method is presented for the determination of the representation matrices of the spin permutation group (symmetric group), a detailed knowledge of these matrices being required in the study of the electronic structure of atoms and molecules. The method is characterized by the use of two different coupling schemes. Unlike the Yamanouchi spin algebraic scheme, the method is not recursive. The matrices for the fundamental transpositions can be written down directly in one of the two bases. The method results in a computationally significant reduction in the number of matrix elements that have to be stored when compared with, say, the standard Young tableaux group theoretical approach.

Wilson, S.↗

DOE OSTI2023

Pseudorandomness from Subset States

We show it is possible to obtain quantum pseudorandomness and pseudoentanglement from random subset states -- i.e. quantum states which are equal superpositions over (pseudo)random subsets of strings. This answers an open question of Aaronson et al. [arXiv:2211.00747], who devised a similar construction augmented by pseudorandom phases. Our result follows from a direct calculation of the trace distance between t copies of random subset states and the Haar measure, via the representation theory of the symmetric group. We show that the trace distance is negligibly small, as long as the subsets are of an appropriate size which is neither too big nor too small. In particular, we analyze the action of basis permutations on the symmetric subspace, and show that the largest component is described by the Johnson scheme: the double-cosets of the symmetric group S N by the subgroup S t x S N-t . The Gelfand pair property of this setting implies that the matrix eigenbasis coincides with the symmetric group irreducible blocks, with the largest eigenblock asymptotically approaching the Haar average. An immediate corollary of our result is that quantum pseudorandom and pseudoentangled state ensembles do not require relative phases.

Computational Complexity (cs.CC)↗

DOE OSTI2024

Efficient Unitary Designs from Random Sums and Permutations

A unitary k-design is an ensemble of unitaries that matches the first k moments of the Haar measure. In this work, we provide two efficient constructions of k-designs on n-qubits using new random matrix theory techniques. Our first construction is based on exponentiating sums of random i.i.d. Hermitian matrices and uses O(k2n2)-many gates. In the spirit of central limit theorems, we show that this random sum approximates the Gaussian Unitary Ensemble (GUE). We then show that the product of just two exponentiated GUE matrices is already approximately Haar random. Our second construction is based on products of exponentiated sums of random permutations and uses Õ(k poly (n)) many gates. The k dependence is optimal (up to polylogarithmic factors) and is inherited from the efficiency of existing k-wise independent permutations. Furthermore, replacing random permutations with quantum-secure pseudorandom permutations (PRPs), we also obtain a pseudorandom unitary (PRU) ensemble that is secure under nonadaptive queries. A central feature of both proofs is a new connection between the polynomial method in quantum query complexity and the large-dimension (N) expansion in random matrix theory. In particular, the first construction uses the polynomial method to control high moments of certain random matrix ensembles without requiring delicate Weingarten calculations. In doing so, we define and solve a moment problem on the unit circle, asking whether a finite number of equally weighted points can reproduce a given set of moments. In our second construction, the key step is to exhibit an orthonormal basis for irreducible representations of the partition algebra that has a low-degree large-N expansion. This allows us to show that the distinguishing probability is a low-degree rational polynomial of the dimension N.

algebra↗