Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear–electronic orbital method
In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …
mechanically with either density functional theory or wave function based methods. In …
Divide-and-conquer linear-scaling quantum chemical computations
Fragmentation and embedding schemes are of great importance when applying quantum-
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …
Multicomponent density functional theory: Impact of nuclear quantum effects on proton affinities and geometries
Nuclear quantum effects such as zero point energy play a critical role in computational
chemistry and often are included as energetic corrections following geometry optimizations …
chemistry and often are included as energetic corrections following geometry optimizations …
Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework
The nuclear-electronic orbital (NEO) method treats all electrons and specified nuclei,
typically protons, quantum mechanically on the same level with molecular orbital …
typically protons, quantum mechanically on the same level with molecular orbital …
Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons
Nuclear quantum effects such as zero-point energy are important for describing a wide
range of chemical properties. The nuclear− electronic orbital (NEO) approach incorporates …
range of chemical properties. The nuclear− electronic orbital (NEO) approach incorporates …
Quantum proton effects from density matrix renormalization group calculations
We recently introduced [J. Chem. Phys. 2020, 152, 204103] the nuclear-electronic all-
particle density matrix renormalization group (NEAP-DMRG) method to solve the molecular …
particle density matrix renormalization group (NEAP-DMRG) method to solve the molecular …
The any particle molecular orbital approach: A short review of the theory and applications
The any particle molecular orbital (APMO) approach extends regular electronic structure
methods to study atomic and molecular systems in which electrons and other particles are …
methods to study atomic and molecular systems in which electrons and other particles are …
LOWDIN: The any particle molecular orbital code
LOWDIN is a computational program that implements the Any Particle Molecular Orbital
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …
[HTML][HTML] Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies
The nuclear-electronic orbital (NEO) framework enables computationally practical coupled
cluster calculations of multicomponent molecular systems, in which all electrons and …
cluster calculations of multicomponent molecular systems, in which all electrons and …
Calculation of positron binding energies using the generalized any particle propagator theory
We recently extended the electron propagator theory to any type of quantum species based
in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E …
in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E …