327 citations · 1.1k across the 25 of their papers we have counts for
14 papers · 1 filter
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…
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…
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…
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…
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…
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…
Vibrational Density Matrix Renormalization Group
Alberto Baiardi, Christopher J. Stein, Vincenzo Barone +1
Variational approaches for the calculation of vibrational wave functions and energies are a natural route to obtain highly accurate results with controllable errors. However, the u…