NWChem: Past, present, and future
Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …
of chemical and materials science by providing tools to support and guide experimental …
Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach
We present an implementation of the GW space–time approach that allows cubic-scaling all-
electron calculations with standard Gaussian basis sets without exploiting any localization or …
electron calculations with standard Gaussian basis sets without exploiting any localization or …
Many-body GW calculations with very large scale polarizable environments made affordable: A fully ab initio QM/QM approach
We present a many-body GW formalism for quantum subsystems embedded in discrete
polarizable environments containing up to several hundred thousand atoms described at a …
polarizable environments containing up to several hundred thousand atoms described at a …
Ab initio modeling of excitons: from perfect crystals to biomaterials
Excitons, or coupled electron-hole excitations, are important both for fundamental optical
properties of materials as well as and for the functionality of materials in opto-electronic …
properties of materials as well as and for the functionality of materials in opto-electronic …
Quantum–Quantum and Quantum–Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded GW-Bethe–Salpeter Equation
We present quantum–quantum and quantum–quantum-classical schemes based on many-
body Green's functions theory in the GW approximation with the Bethe–Salpeter equation …
body Green's functions theory in the GW approximation with the Bethe–Salpeter equation …
Modeling and scale-bridging using machine learning: Nanoconfinement effects in porous media
Fine-scale models that represent first-principles physics are challenging to represent at
larger scales of interest in many application areas. In nanoporous media such as tight-shale …
larger scales of interest in many application areas. In nanoporous media such as tight-shale …
From Many-Body Ab Initio to Effective Excitonic Models: A Versatile Map** Approach Including Environmental Embedding Effects
M Rodriguez-Mayorga, X Blase… - Journal of Chemical …, 2024 - ACS Publications
We present an original multistate projective diabatization scheme based on Green's function
formalisms that allows the systematic map** of many-body ab initio calculations onto …
formalisms that allows the systematic map** of many-body ab initio calculations onto …
Performance Tests of the Second-Order Approximate Internally Contracted Multireference Coupled-Cluster Singles and Doubles Method icMRCC2
P Zielinski, JA Black, A Köhn - Journal of Chemical Theory and …, 2023 - ACS Publications
Benchmark results are presented for the second-order approximation of the internally
contracted multireference coupled-cluster method with single and double excitations …
contracted multireference coupled-cluster method with single and double excitations …
Universal polarization energies for defects in monolayer, surface, and bulk hexagonal boron nitride: A finite-size fragments approach
We study defect energy levels in hexagonal boron nitride (h-BN) with varying number of
layers using a fragment many-body GW formalism, taking as examples the paradigmatic …
layers using a fragment many-body GW formalism, taking as examples the paradigmatic …
Evolutionary approach to constructing a deep feedforward neural network for prediction of electronic coupling elements in molecular materials
We present a general framework for the construction of a deep feedforward neural network
(FFNN) to predict distance and orientation dependent electronic coupling elements in …
(FFNN) to predict distance and orientation dependent electronic coupling elements in …