Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

by Ratcliff, Laura E., Dawson, William, Fisicaro, Giuseppe, Caliste, Damien, Mohr, Stephan, Degomme, Augustin, Videau, Brice, Cristiglio, Viviana, Stella, Martina, D’Alessandro, Marco, Goedecker, Stefan, Nakajima, Takahito, Deutsch, Thierry, Genovese, Luigi
Published in The Journal of chemical physics

Light–matter interaction of a molecule in a dissipative cavity from first principles

by Wang, Derek S., Neuman, Tomáš, Flick, Johannes, Narang, Prineha
Published in The Journal of chemical physics

Electronic structure and optical spectral analysis of the MnO42− anion with consideration of site and Jahn–Teller distortion

by Birke, Ronald L.
Published in The Journal of chemical physics

Dynamic density functional theory with inertia and background flow

by Mills-Williams, R. D., Goddard, B. D., Archer, A. J.
Published in The Journal of chemical physics

Machine learning-based screening of complex molecules for polymer solar cells

by Jørgensen, Peter Bjørn, Mesta, Murat, Shil, Suranjan, García Lastra, Juan Maria, Jacobsen, Karsten Wedel, Thygesen, Kristian Sommer, Schmidt, Mikkel N.
Published in The Journal of chemical physics

An accurate machine-learning calculator for optimization of Li-ion battery cathodes

by Houchins, Gregory, Viswanathan, Venkatasubramanian
Published in The Journal of chemical physics

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

by Nakano, Kousuke, Attaccalite, Claudio, Barborini, Matteo, Capriotti, Luca, Casula, Michele, Coccia, Emanuele, Dagrada, Mario, Genovese, Claudio, Luo, Ye, Mazzola, Guglielmo, Zen, Andrea, Sorella, Sandro
Published in The Journal of chemical physics

Dynamical density functional theory for microswimmers

by Menzel, Andreas M, Saha, Arnab, Hoell, Christian, Löwen, Hartmut
Published in The Journal of chemical physics

BDF: A relativistic electronic structure program package

by Zhang, Yong, Suo, Bingbing, Wang, Zikuan, Zhang, Ning, Li, Zhendong, Lei, Yibo, Zou, Wenli, Gao, Jun, Peng, Daoling, Pu, Zhichen, Xiao, Yunlong, Sun, Qiming, Wang, Fan, Ma, Yongtao, Wang, Xiaopeng, Guo, Yang, Liu, Wenjian
Published in The Journal of chemical physics

Study of a water-graphene capacitor with molecular density functional theory

by Jeanmairet, Guillaume, Rotenberg, Benjamin, Borgis, Daniel, Salanne, Mathieu
Published in The Journal of chemical physics

Assessing the Tamm–Dancoff approximation, singlet–singlet, and singlet–triplet excitations with the latest long-range corrected double-hybrid density functionals

by Casanova-Páez, Marcos, Goerigk, Lars
Published in The Journal of chemical physics

Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis

by Yang, Junjie, Ou, Qi, Pei, Zheng, Wang, Hua, Weng, Binbin, Shuai, Zhigang, Mullen, Kieran, Shao, Yihan
Published in The Journal of chemical physics

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies

by Horn, Paul R., Mao, Yuezhi, Head-Gordon, Martin
Published in The Journal of chemical physics

All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

by Liu, Chi, Kloppenburg, Jan, Yao, Yi, Ren, Xinguo, Appel, Heiko, Kanai, Yosuke, Blum, Volker
Published in The Journal of chemical physics

Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

by Yao, Yi, Kanai, Yosuke
Published in The Journal of chemical physics

Theoretical evidence for low kinetic overpotentials in Li-O2 electrochemistry

by Hummelshøj, J S, Luntz, A C, Nørskov, J K
Published in The Journal of chemical physics

Density-functional theory on graphs

by Penz, Markus, van Leeuwen, Robert
Published in The Journal of chemical physics

Depletion interaction between two ellipsoids

by Miao, Han, Li, Yao, Ma, Hongru
Published in The Journal of chemical physics

Large scale and linear scaling DFT with the CONQUEST code

by Nakata, Ayako, Baker, Jack S., Mujahed, Shereif Y., Poulton, Jack T. L., Arapan, Sergiu, Lin, Jianbo, Raza, Zamaan, Yadav, Sushma, Truflandier, Lionel, Miyazaki, Tsuyoshi, Bowler, David R.
Published in The Journal of chemical physics

Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys

by Tran, Anh, Tranchida, Julien, Wildey, Tim, Thompson, Aidan P.
Published in The Journal of chemical physics