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pro vyhledávání: '"Muolo, Andrea"'
Publikováno v:
J. Chem. Theory Comput. 2022, 18, 1, 234-250
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 Schr\"{o}dinger equation, based on a stochastically optimized orbital basis, w
Externí odkaz:
http://arxiv.org/abs/2109.05377
Autor:
Muolo, Andrea, Reiher, Markus
Publikováno v:
Phys. Rev. A 102, 022803 (2020)
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 projection-based approach, numerically exploited in our previous work [J. Chem
Externí odkaz:
http://arxiv.org/abs/2005.00092
Publikováno v:
J. Chem. Phys. 152, 204103 (2020)
We introduce the Nuclear Electronic All-Particle Density Matrix Renormalization Group (NEAP-DMRG) method for solving the time-independent Schr\"odinger equation simultaneously for electrons and other quantum species. In contrast to already existing m
Externí odkaz:
http://arxiv.org/abs/2003.04446
Publikováno v:
J. Chem. Phys. 151, 154110 (2019)
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schr\"odinger equation with particular attention to the simplest polyatomic system, H$_3^+$. Shortcomings and advantages are discussed for plain
Externí odkaz:
http://arxiv.org/abs/1907.10168
Publikováno v:
J. Chem. Phys. 149, 184105 (2018)
Numerical projection methods are elaborated for the calculation of eigenstates of the non-relativistic many-particle Coulomb Hamiltonian with selected rotational and parity quantum numbers employing shifted explicitly correlated Gaussian functions, w
Externí odkaz:
http://arxiv.org/abs/1807.11727
Publikováno v:
J. Chem. Phys. 148, 084112 (2018)
This paper presents the multi-channel generalization of the center-of-mass kinetic energy elimination approach [Mol. Phys., 111 2086 (2013)] when the Schr\"odinger equation is solved variationally with explicitly correlated Gaussian functions. The ap
Externí odkaz:
http://arxiv.org/abs/1710.06015
Autor:
Knecht, Stefan, Hedegård, Erik Donovan, Keller, Sebastian, Kovyrshin, Arseny, Ma, Yingjin, Muolo, Andrea, Stein, Christopher J., Reiher, Markus
Publikováno v:
Chimia 70(4), 2016, 244-251
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 review developments that led to our newcomputational toolbo x which imp
Externí odkaz:
http://arxiv.org/abs/1512.09267
Publikováno v:
J. Chem. Phys. 142, 191101 (2015)
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 further approximation of this `Matsubara dynamics' gives rise to two po
Externí odkaz:
http://arxiv.org/abs/1505.05065
Publikováno v:
Journal Journal of Chemical Physics, 142, 134103 (2015)
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 dynamics which conserves the quantum Boltzmann distribution. We rederive th
Externí odkaz:
http://arxiv.org/abs/1504.02227
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