Bhavnesh Jangid
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View article: Bridging the gap between molecules and materials in quantum chemistry with localized active spaces
Bridging the gap between molecules and materials in quantum chemistry with localized active spaces Open
The number of materials that "bridge the gap" between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches tha…
View article: Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling Open
We present the inclusion of spin-orbit coupling (SOC) effects in linearized pair-density functional theory (L-PDFT), which is a multi-state extension of multiconfiguration pair-density functional theory (MC-PDFT). Both 1-electron and 2-ele…
View article: Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling Open
We present the inclusion of spin-orbit coupling (SOC) effects in linearized pair-density functional theory (L-PDFT), which is a multi-state extension of multiconfiguration pair-density functional theory (MC-PDFT). Both 1-electron and 2-ele…
View article: Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling Open
We present the inclusion of spin-orbit coupling (SOC) effects in linearized pair-density functional theory (L-PDFT), which is a multi-state extension of multiconfiguration pair-density functional theory (MC-PDFT). Both 1-electron and 2-ele…
View article: MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies Open
Multiconfiguration pair-density functional theory (MC-PDFT) is a post-MCSCF multireference electronic-structure method that explicitly models strong electron correlation, and linearized pair-density functional theory (L-PDFT) is a recently…
View article: Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces
Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces Open
The number of materials that ``bridge the gap'' between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches t…
View article: Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications Open
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
View article: Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces
Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces Open
The number of materials that "bridge the gap" between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches tha…
View article: An efficient state-specific frozen natural orbital based equation of motion coupled cluster method for core-ionization energies: theory, implementation and benchmark
An efficient state-specific frozen natural orbital based equation of motion coupled cluster method for core-ionization energies: theory, implementation and benchmark Open
We have implemented a reduced-cost partial triples correction scheme to the equation of motion coupled cluster method for core-ionization energy based on state-specific natural orbitals. The second-order Algebraic Diagrammatic Construction…
View article: An efficient state specific frozen natural orbital based equation of motion coupled cluster method for core-ionization energies: theory, implementation and benchmark
An efficient state specific frozen natural orbital based equation of motion coupled cluster method for core-ionization energies: theory, implementation and benchmark Open
We have implemented a reduced-cost partial triples correction scheme to the equation of motion coupled cluster method for core-ionization energy based on state-specific natural orbitals. The second-order Algebraic Diagrammatic Construction…
View article: Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal–Organic Framework
Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal–Organic Framework Open
Two-dimensional conductive metal-organic frameworks have emerged as promising electronic materials for applications in (opto)electronic, thermoelectric, magnetic, electrocatalytic, and energy storage devices. Many bottom-up or postsyntheti…
View article: Core Binding Energy Calculations: A Scalable Approach with Quantum Embedding based EOM-CC Method
Core Binding Energy Calculations: A Scalable Approach with Quantum Embedding based EOM-CC Method Open
We investigate the use of density matrix embedding theory to facilitate the computation of core ionization energies (IP) of large molecules at the equation of motion coupled-cluster singles doubles with perturbative triples (EOM-CCSD*) lev…