Exploring chemistry with the fragment molecular orbital method
DG Fedorov, T Nagata, K Kitaura - Physical Chemistry Chemical …, 2012 - pubs.rsc.org
The fragment molecular orbital (FMO) method makes possible nearly linear scaling
calculations of large molecular systems, such as water clusters, proteins and DNA. In …
calculations of large molecular systems, such as water clusters, proteins and DNA. In …
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 …
[HTML][HTML] Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory
KR Brorsen, PE Schneider… - The Journal of Chemical …, 2018 - pubs.aip.org
Multicomponent density functional theory (DFT) allows the consistent quantum mechanical
treatment of both electrons and nuclei. Recently the epc17 electron-proton correlation …
treatment of both electrons and nuclei. Recently the epc17 electron-proton correlation …
Nuclear-electronic all-particle density matrix renormalization group
We introduce the Nuclear-Electronic All-Particle Density Matrix Renormalization Group
(NEAP-DMRG) method for solving the time-independent Schrödinger equation …
(NEAP-DMRG) method for solving the time-independent Schrödinger equation …
Development of the multicomponent coupled-cluster theory for investigation of multiexcitonic interactions
Multicomponent systems are defined as chemical systems that require a quantum
mechanical description of two or more different types of particles. Non-Born–Oppenheimer …
mechanical description of two or more different types of particles. Non-Born–Oppenheimer …
Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach
The nuclear-electronic orbital (NEO) approach treats select nuclei quantum mechanically on
the same level as the electrons and includes nonadiabatic effects between the electrons and …
the same level as the electrons and includes nonadiabatic effects between the electrons and …
Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation
A Sirjoosingh, MV Pak… - The Journal of Chemical …, 2012 - pubs.aip.org
The interplay between electron-electron and electron-proton correlation is investigated
within the framework of the nuclear-electronic orbital density functional theory (NEO-DFT) …
within the framework of the nuclear-electronic orbital density functional theory (NEO-DFT) …
Derivation of an electron–proton correlation functional for multicomponent density functional theory within the nuclear–electronic orbital approach
A Sirjoosingh, MV Pak… - Journal of Chemical …, 2011 - ACS Publications
Multicomponent density functional theory enables the quantum mechanical treatment of
electrons and selected hydrogen nuclei. An electron–proton correlation functional is derived …
electrons and selected hydrogen nuclei. An electron–proton correlation functional is derived …
Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation
A Sirjoosingh, MV Pak, C Swalina… - The Journal of chemical …, 2013 - pubs.aip.org
The nuclear-electronic orbital (NEO) method treats electrons and select nuclei quantum
mechanically on the same level to extend beyond the Born-Oppenheimer approximation …
mechanically on the same level to extend beyond the Born-Oppenheimer approximation …
[HTML][HTML] Multicomponent density functional theory embedding formulation
Multicomponent density functional theory (DFT) methods have been developed to treat two
types of particles, such as electrons and nuclei, quantum mechanically at the same level. In …
types of particles, such as electrons and nuclei, quantum mechanically at the same level. In …