Related papers: Efficient time-dependent vibrational coupled clust…
We prove that the theorems of TDDFT can be applied to a class of qubit Hamiltonians that are universal for quantum computation. The theorems of TDDFT applied to universal Hamiltonians imply that single-qubit expectation values can be used…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
The curse of dimensionality (COD) limits the current state-of-the-art {\it ab initio} propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC)…
We formulate the "tensor-optimized high-momentum antisymmetrized molecular dynamics (TO-HMAMD)" framework for ab initio calculations of nuclei by hybridizing the tensor-optimized (TO-) and high-momentum (HM-) AMD approaches. This hybrid…
One of the open challenges in quantum computing is to find meaningful and practical methods to leverage quantum computation to accelerate classical machine learning workflows. A ubiquitous problem in machine learning workflows is sampling…
A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear motions in several linear triatomic molecules, like HCN, OCS, and HCP. The dependence of the…
We study the impact of tunable parameters on computational intensity (i.e., inverse code balance) and energy consumption of multicore-optimized wavefront diamond temporal blocking (MWD) applied to different stencil-based update schemes. MWD…
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
We present a hybrid machine learning framework that combines Physics-Informed Neural Operators (PINOs) with score-based generative diffusion models to simulate the full spatio-temporal evolution of two-dimensional, incompressible, resistive…
The variational multiparticle-multihole configuration mixing approach (MPMH) to nuclei has been proposed about a decade ago. While the first applications followed rapidly, the implementation of the full formalism of this method has only…
The multimode Brownian model with nonlinear system-bath coupling offers a flexible framework for studying both intra- and intermolecular vibrational modes in condensed-phase molecular systems. This approach allows us to calculate linear and…
To simulate traveling-wave tubes (TWTs) in time domain and more generally the wave-particle interaction in vacuum devices, we developed the DIscrete MOdel with HAmiltonian approach (dimoha) as an alternative to current particle-in-cell…
Dirac-Frenkel variational method with Davydov D2 trial wavefunction is extended by introducing a thermalization algorithm and applied to simulate dynamics of a general open quantum system. The algorithm allows to control temperature…
The need to calibrate increasingly complex statistical models requires a persistent effort for further advances on available, computationally intensive Monte Carlo methods. We study here an advanced version of familiar Markov Chain Monte…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
Dynamical quantum simulation may be one of the first applications to see quantum advantage. However, the circuit depth of standard Trotterization methods can rapidly exceed the coherence time of noisy quantum computers. This has led to…
In this paper, we have developed a unitary variant of a double exponential coupled cluster theory, which is capable of mimicking the effects of connected excitations of arbitrarily high rank, using only rank-one and rank-two parametrization…
We show how to perform universal Hamiltonian and adiabatic computing using a time-independent Hamiltonian on a 2D grid describing a system of hopping particles which string together and interact to perform the computation. In this…