327 citations · 1.1k across the 25 of their papers we have counts for
26 papers
Sample-based quantum simulation of vibrational structure of polyyne chains
Sarah Mostame, Tanvi P. Gujarati, Alberto Baiardi +3
Predicting anharmonic vibrational spectra is a complex computational task, which becomes quickly infeasible as molecular size and the number of vibrational basis functions increase…
QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group
Kalman Szenes, Nina Glaser, Mihael Erakovic +6
QCMaquis is a quantum chemistry software package for general molecular structure calculations in a matrix product state/matrix product operator formalism of the density matrix reno…
Quantum computing in spin-adapted representations for efficient simulations of spin systems
Anthony Gandon, Alberto Baiardi, Max Rossmannek +2
Exploiting inherent symmetries is a common and effective approach to speed up the simulation of quantum systems. However, efficiently accounting for non-Abelian symmetries, such as…
Non-iterative Triples for Transcorrelated Coupled Cluster Theory
Maximilian Mörchen, Alberto Baiardi, Michał Lesiuk +1
We present an implementation of a perturbative triples correction for the coupled cluster ansatz including single and double excitations based on the transcorrelated Hamiltonian. T…
Vibrational Entanglement through the Lens of Quantum Information Measures
Nina Glaser, Alberto Baiardi, Annina Z. Lieberherr +1
We introduce a quantum information analysis of vibrational wave functions to understand complex vibrational spectra of molecules with strong anharmonic couplings and vibrational re…
Hybrid Tree Tensor Networks for quantum simulation
Julian Schuhmacher, Marco Ballarin, Alberto Baiardi +4
Hybrid Tensor Networks (hTN) offer a promising solution for encoding variational quantum states beyond the capabilities of efficient classical methods or noisy quantum computers al…
Non-adiabatic quantum dynamics with fermionic subspace-expansion algorithms on quantum computers
Anthony Gandon, Alberto Baiardi, Pauline Ollitrault +1
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This fra…
More quantum chemistry with fewer qubits
Jakob Günther, Alberto Baiardi, Markus Reiher +1
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid…
Flexible DMRG-based framework for anharmonic vibrational calculations
Nina Glaser, Alberto Baiardi, Markus Reiher
We present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensi…
Symmetry-Projected Nuclear-Electronic Hartree-Fock: Eliminating Rotational Energy Contamination
Robin Feldmann, Alberto Baiardi, Markus Reiher
We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree-Fock wave functions, which treat electrons and nuclei on equ…
Quantum Computing for Molecular Biology
Alberto Baiardi, Matthias Christandl, Markus Reiher
Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by thei…
Second-order self-consistent field algorithms: from classical to quantum nuclei
Robin Feldmann, Alberto Baiardi, Markus Reiher
This work presents a general framework for deriving exact and approximate Newton self-consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from di…
Explicitly correlated electronic structure calculations with transcorrelated matrix product operators
Alberto Baiardi, Michał Lesiuk, Markus Reiher
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renorma…
Expansive Quantum Mechanical Exploration of Chemical Reaction Paths
Alberto Baiardi, Stephanie A. Grimmel, Miguel Steiner +4
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routin…
Excited-state DMRG made simple with FEAST
Alberto Baiardi, Anna K. Kelemen, Markus Reiher
We introduce DMRG[FEAST], a new method for optimizing excited-state many-body wave functions with the density matrix renormalization group (DMRG) algorithm. Our approach applies th…
Tensor Network States for Vibrational Spectroscopy
Nina Glaser, Alberto Baiardi, Markus Reiher
This review elaborates on the foundation, the advantages, and the prospects of tensor network representations for quantum states in vibrational spectroscopy. The focus is on the re…
Quantum Proton Effects from Density Matrix Renormalization Group Calculations
Robin Feldmann, Andrea Muolo, Alberto Baiardi +1
We recently introduced [J. Chem. Phys. 152 2020, 204103] the nuclear-electronic all-particle density matrix renormalization group method (NEAP-DMRG) to solve the molecular Schrödin…
Transcorrelated Density Matrix Renormalization Group
Alberto Baiardi, Markus Reiher
We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes…
Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group
Alberto Baiardi
In this work, we simulate the electron dynamics in molecular systems with the Time-Dependent Density Matrix Renormalization Group (TD-DMRG) algorithm. We leverage the generality of…
Hardware Efficient Quantum Algorithms for Vibrational Structure Calculations
Pauline J. Ollitrault, Alberto Baiardi, Markus Reiher +1
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 an…
Nuclear-Electronic All-Particle Density Matrix Renormalization Group
Andrea Muolo, Alberto Baiardi, Robin Feldmann +1
We introduce the Nuclear Electronic All-Particle Density Matrix Renormalization Group (NEAP-DMRG) method for solving the time-independent Schrödinger equation simultaneously for el…
The Density Matrix Renormalization Group in Chemistry and Molecular Physics: Recent Developments and New Challenges
Alberto Baiardi, Markus Reiher
In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very differ…
Approximate analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method
Leon Freitag, Yingjin Ma, Alberto Baiardi +2
We present an approximate scheme for analytical gradients and nonadiabatic couplings for calculating state-average density matrix renormalization group self-consistent-field wavefu…
Large-scale quantum-dynamics with matrix product states
Alberto Baiardi, Markus Reiher
Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experim…