144 citations · 473 across the 9 of their papers we have counts for
9 papers
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…
Analytically projected rotationally symmetric explicitly correlated Gaussian Functions with one-axis-shifted centers
Andrea Muolo, Markus Reiher
A new explicitly correlated functional form for expanding the wave function of an N-particle system with arbitrary angular momentum and parity is presented. We develop the projecti…
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…
H as a five-body problem described with explicitly correlated Gaussian basis sets
Andrea Muolo, Edit Mátyus, Markus Reiher
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schrödinger equation with particular attention to the simplest polyatomic s…
Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born-Oppenheimer calculations
Andrea Muolo, Edit Mátyus, Markus Reiher
Numerical projection methods are elaborated for the calculation of eigenstates of the non-relativistic many-particle Coulomb Hamiltonian with selected rotational and parity quantum…
Generalized elimination of the global translation from explicitly correlated Gaussian functions
Andrea Muolo, Edit Mátyus, Markus Reiher
This paper presents the multi-channel generalization of the center-of-mass kinetic energy elimination approach [Mol. Phys., 111 2086 (2013)] when the Schrödinger equation is solved…
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
Stefan Knecht, Erik Donovan Hedegård, Sebastian Keller +5
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we r…
Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
Timothy J. H. Hele, Michael J. Willatt, Andrea Muolo +1
We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the `Classical Wigner' approximation. Here, we show that the f…
Boltzmann-conserving classical dynamics in quantum time-correlation functions: Matsubara dynamics
Timothy J. H. Hele, Michael J. Willatt, Andrea Muolo +1
We show that a single change in the derivation of the linearized semiclassical-initial value representation (LSC-IVR or classical Wigner approximation) results in a classical dynam…