PDFT - An accessible density embedding code

Victor H. Chavez

Introduction

Simple interoperability via a general representation of molecular wavefunctions

Sebastian J. R. Lee

Background and Motivation

Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids using kALDo

Giuseppe Barbalinardo

kALDo is a versatile and scalable open-source software to compute phonon transport in crystalline and amorphous solids. It features real space QHGK calcul...

Tinker GPU: GPU-Accelerated MD Simulation Software for Advanced Force Fields and Enhanced Sampling

Zhi Wang

Introduction Advanced potential energy surfaces and models are being applied to an ever-expanding array of problems in structural biology, drug design and ch...

ATESA: an Automated Aimless Shooting Workflow

Tucker Burgin

Introduction

Randomized Methods for Quantum Chemistry

Samuel M. Greene

Introduction

DESPASITO, Quickly Fit MD-Simulation Parameters using Equations of State

Jennifer A. Clark

Introduction

Optimal allocation for Free Energy Calculations

Hannah E. Bruce Macdonald

Introduction

Pattern recognition based framework to characterize order in materials - Focus on block copolymer self assembly

Ankita J. Mukhtyar

Introduction

OpenCAP: An open source package for studying resonances in molecules.

James Gayvert

Motivation Electronic states which are metastable with respect to electron detachment, known as resonances, play central roles in electron-molecule scatterin...

TCKDB - Theoretical Chemical Kinetics Database

Alon Grinberg Dana

Introduction

NeuralXC

Sebastian Dick

A framework to train and deploy machine-learned density functionals

Reduced Density Matrix-Based Models for Strongly Correlated Electrons

Mohammad Mostafanejad

Introduction

Gradients and Geometry Optimization with Multireference Wavefunctions

James E. T. Smith

Introduction

New Tools for Detecting MultirefPredict Character in Transition Metal Chemical Space

Fang Liu

Introduction

freud: Powerful, Efficient Trajectory Analysis in Scientific Python

Bradley D. Dice

A High-Performance Hybrid Monte Carlo / Molecular Dynamics Framework For GROMACS

Pascal T. Merz

Introduction

QForte: A quantum computer simulator and algorithms library for molecular simulation

Nicholas H. Stair

Background

The ELSI Infrastructure for Scalable Electronic Structure Theory

Victor Yu

The O(N3) Kohn-Sham Eigenproblem

Efficient implementation of ADC for ionization and electron attachment in molecules

Samragni Banerjee

Introduction Accurate computations of ionization potential (IP) and electron attachment (EA) are important for predicting properties of molecules and mate...

Relativistic Excited State Coupled-Cluster

Lauren N. Koulias

Introduction

Latent space representation learning as an auxiliary task for training neural network potentials

Farhad Ramezanghorbani

Introduction

Using Machine Learning to Improve Coarse-Grained Simulations

Heta A. Gandhi

Introduction