arXiv subjects

Neil Shenvi

Publications and source records attributed to Neil Shenvi.

9 recordsLinked to original sources

arXiv2026

A Perspective on Phase Space Electronic Structure Theory : From Its Surface Hopping Origins Through To Its Future Promise

We trace the history of phase space electronic structure theory (PSEST), high- lighting how this powerful approach emerged from fundamental questions in semi- classical surface hopping dynamics and evolved into an alternative to standard Born- Oppenheimer based electronic structure theory (with moving instead of frozen nuclei). Our goal herein is not to recapitulate the mathematical details of phase space electronic structure calculations, and few equations are presented so as to maximize readability. Instead, our goal is to provide intuition for those new to the field both (i) regarding the physics present when solving the Schrodinger equation in a non-inertial frame as well as (ii) regarding why PSEST is a necessary step forward towards understanding chemical problems involving spin (with limited practical alternatives). We further high- light some of the many open questions in this fast developing area, which will hopefully inspire new practitioners in this field. This intuitive perspective lacks many equations and is meant to complement (rather than replace) the more technical review given in Bian et al, Chem. Phys. Rev. 7, 011303 (2026)

physics.chem-ph↗

arXiv2013

The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r^4) scaling

Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral (ERI) tensor and the two-particle excitation amplitudes used in the parametric reduced density matrix (pRDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r4), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the traditional pRDM algorithm, somewhere between that of CCSD and CCSD(T).

physics.chem-ph↗

arXiv2012

Using tensor hypercontraction density fitting to achieve an O(L^4) CISD algorithm

Recently, Hohenstein et al[1] introduced tensor hypercontraction density fitting to decompose the rank-4 electron repulsion integral tensor as the product of five rank-2 tensors. In this paper, we use this methodology to construct an algorithm which calculates the approximate ground state energy in O(L^4) operations. We test our method using several small molecules and show that we quickly approach the CISD limit with a small number of auxiliary functions.

physics.chem-ph↗

arXiv2005

Non-Perturbative Bounds on Hyperfine-Induced Electron Spin Coherence Times

We address the decoherence of a localized electron spin in an external magnetic field due to the hyperfine interaction with a lattice of nuclear spins. Using a completely non-perturbative method, rigorous bounds on the T_1 and T_2 coherence times for the electron spin are provided. It is shown that for magnetic fields B greater than some critical field B_c (B_c ~ .001 - 2 Tesla for the systems studied here), the z-polarization of the electron spin cannot relax, and hence T_1 is infinite. However, even at high fields dephasing can still occur. We provide a lower bound on the T_2 coherence time that explicitly takes into account the effects of a spin echo pulse sequence.

cond-mat.mes-hall↗

arXiv2005

Universal Scaling of Hyperfine-Induced Electron Spin Echo Decay

The decoherence of a localized electron spin in a lattice of nuclear spins is an important problem for potential solid-state implementations of a quantum computer. We demonstrate that even at high fields, virtual electron spin-flip processes due solely to the hyperfine interaction can lead to complex nuclear spin dynamics. These dynamics, in turn, can lead to single electron spin phase fluctuation and decoherence. We show here that remarkably, a spin echo pulse sequence can almost completely reverse these nuclear dynamics except for a small visibility loss, thereby suppressing contribution of the hyperfine interaction to T_2 processes. For small systems, we present numerical evidence which demonstrates a universal scaling of the magnitude of visibility loss that depends only on the inhomogeneous line width of the system and the magnetic field.

cond-mat.mes-hall↗

arXiv2005

Qubit coherence control in a nuclear spin bath

Coherent dynamics of localized spins in semiconductors is limited by spectral diffusion arising from dipolar fluctuation of lattice nuclear spins. Here we extend the semiclassical theory of spectral diffusion for nuclear spins I=1/2 to the high nuclear spins relevant to the III-V materials and show that applying successive qubit pi-rotations at a rate approximately proportional to the nuclear spin quantum number squared (I^2) provides an efficient method for coherence enhancement. Hence robust coherent manipulation in the large spin environments characteristic of the III-V compounds is possible without resorting to nuclear spin polarization, provided that the pi-pulses can be generated at intervals scaling as I^{-2}.

cond-mat.mes-hall↗

arXiv2003

Effects of Noisy Oracle on Search Algorithm Complexity

Grover's algorithm provides a quadratic speed-up over classical algorithms for unstructured database or library searches. This paper examines the robustness of Grover's search algorithm to a random phase error in the oracle and analyzes the complexity of the search process as a function of the scaling of the oracle error with database or library size. Both the discrete- and continuous-time implementations of the search algorithm are investigated. It is shown that unless the oracle phase error scales as O(N^(-1/4)), neither the discrete- nor the continuous-time implementation of Grover's algorithm is scalably robust to this error in the absence of error correction.

quant-ph↗

arXiv2003

Transmission Spectrum of an Optical Cavity Containing N Atoms

The transmission spectrum of a high-finesse optical cavity containing an arbitrary number of trapped atoms is presented. We take spatial and motional effects into account and show that in the limit of strong coupling, the important spectral features can be determined for an arbitrary number of atoms, N. We also show that these results have important ramifications in limiting our ability to determine the number of atoms in the cavity.

quant-ph↗

arXiv2002

A Quantum Random Walk Search Algorithm

Quantum random walks on graphs have been shown to display many interesting properties, including exponentially fast hitting times when compared with their classical counterparts. However, it is still unclear how to use these novel properties to gain an algorithmic speed-up over classical algorithms. In this paper, we present a quantum search algorithm based on the quantum random walk architecture that provides such a speed-up. It will be shown that this algorithm performs an oracle search on a database of $N$ items with $O(\sqrt{N})$ calls to the oracle, yielding a speed-up similar to other quantum search algorithms. It appears that the quantum random walk formulation has considerable flexibility, presenting interesting opportunities for development of other, possibly novel quantum algorithms.

quant-ph↗