117 citations · 1.1k across the 40 of their papers we have counts for
24 papers · 1 filter
Machine learning of kinetic energy densities with target and feature averaging: better results with fewer training data
Sergei Manzhos, Johann Lüder, Manabu Ihara
Machine learning of kinetic energy functionals (KEF), in particular kinetic energy density (KED) functionals, has recently attracted attention as a promising way to construct KEFs…
Atoms, dimers, and nanoparticles from orbital-free density-potential functional theory
Martin-Isbjörn Trappe, William C. Witt, Sergei Manzhos
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of lar…
Non-invasive improvement of machining by reversible electrochemical doping: a proof of principle with computational modeling
Anastassia Sorkin, Yunfa Guo, Manabu Ihara +2
We propose that the machinability of hard ceramics can be improved by reversible electrochemical doping. On the example of TiO2, we show in a combined density functional theory-mol…
Effect of a weak magnetic field on ductile-brittle transition in micro-cutting of single-crystal calcium fluoride
Yunfa Guo, Yan Jin Lee, Yu Zhang +3
Magneto-plasticity occurs when a weak magnetic field alters material plasticity and offers a viable solution to enhance ductile-mode cutting of brittle materials. This study demons…
Non-parametric Local Pseudopotentials with Machine Learning: a Tin Pseudopotential Built Using Gaussian Process Regression
Johann Lueder, Sergei Manzhos
We present novel non-parametric representation math for local pseudopotentials (PP) based on Gaussian Process Regression (GPR). Local pseudopotentials are needed for materials simu…
Lithium attachment to C60 and nitrogen- and boron-doped C60: a mechanistic study
Yingqian Chen, Chae-Ryong Cho, Sergei Manzhos
Fullerene-based materials including C60 and doped C60 have previously been proposed as anodes for lithium ion batteries. It was also shown earlier that n- and p-doping of small mol…
Stability of charges in titanium compounds and charge transfer to oxygen in titanium dioxide
Daniel Koch, Pavlo Golub, Sergei Manzhos
We investigate the charge density distribution in titanium dioxide, molecular titanium complexes and a variety of periodic titanium compounds using delocalization indices and Bader…
Comparison of three methods to compute optical absorption spectra of organic molecules and solids
Ang Siong Tuan, Amrita Pal, Sergei Manzhos
We compare the performance of an approach using real frequency dependent polarizability to compute optical absorption spectra to linear-response time-dependent density functional t…
Influence of the aggregate state on band structure and optical properties of C60 computed with different methods
Amrita Pal, Saeid Arabnejad, Koichi Yamashita +1
C60 and C60 based molecules are efficient acceptor and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initi…
Dopant-Dopant Interactions in Beryllium doped Indium Gallium Arsenide: an Ab Initio Study
Vadym Kulish, Wenyuan Liu, Francis Benistant +1
We present an ab initio study of dopant-dopant interactions in beryllium-doped InGaAs. We consider defect formation energies of various interstitial and substitutional defects and…
The Efficacy of Fiction or More on the Charge State of Ti in TiO2 and Formal Oxidation States
Daniel Koch, Sergei Manzhos
We argue that Ti4+ is not a realistic description of Ti in TiO2.
Ab initio study of Li, Mg and Al insertion into rutile VO2: Fast diffusion and enhanced voltages
Vadym V. Kulish, Daniel Koch, Sergei Manzhos
Vanadium oxides are among the most promising materials that can be used as electrodes in rechargeable metal-ion batteries. In this work, we systematically investigate thermodynamic…
On the oxidation state of titanium in titanium dioxide
Daniel Koch, Sergei Manzhos
The oxidation state of titanium in titanium dioxide is commonly assumed to be +4. This assumption is used ubiquitously to rationalize phenomena observed with TiO2. We present a com…
A First-Principles Comparative Study of Lithium, Sodium, and Magnesium Storage in Pure and Gallium-Doped Germanium: Competition between Interstitial and Substitutional Sites
Fleur Legrain, Sergei Manzhos
Thermodynamics and kinetics of Li, Na, and Mg storage in Ge is studied ab initio. The most stable configurations can consist of tetrahedral, substitutional, or a combination of the…
Grown-in beryllium diffusion in indium gallium arsenide: An ab initio, continuum theory and kinetic Monte Carlo study
Wenyuan Liu, Mahasin Alam Sk, Sergei Manzhos +3
A roadblock in utilizing InGaAs for scaled-down electronic devices is its anomalous dopant diffusion behavior; specifically, existing models are not able to explain available exper…
Comparative Density Functional Theory and Density Functional Tight Binding Study of Arginine and Arginine-Rich Cell-Penetrating Peptide TAT Adsorption on Anatase TiO2
Wenxuan Li, Konstantinos Kotsis, Sergei Manzhos
We present a comparative Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB) study of geometries and electronic structures of arginine (Arg), arginine adsor…
Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations
Fleur Legrain, Sergei Manzhos
The transition temperature between the low-temperature alpha phase of tin to beta tin is close to the room temperature (Tab =13C), and the difference in cohesive energy of the two…
Comparative computational study of lithium and sodium insertion in van der Waals and covalent tetracyanoethylene (TCNE) -based crystals as promising materials for organic lithium and sodium ion batteries
Yingqian Chen, Sergei Manzhos
We present a comparative ab initio study of Li and Na insertion in molecular (van der Waals) crystals of TCNE (tetracyanoethylene) as well as in covalent Li/Na-TCNE crystals. We co…
Lithium and sodium storage on tetracyanoethylene (TCNE) and TCNE-(doped)-graphene complexes: a computational study
Yingqian Chen, Sergei Manzhos
Li and Na attachment to free tetracyanoethylene (TCNE) molecules and TCNE adsorbed on doped graphene is studied using density functional theory. While TCNE is adsorbed only weakly…
Amorphous carbon a promising material for sodium ion battery anodes: a first principles study
Fleur Legrain, Konstantinos Kotsis, Sergei Manzhos
We present a comparative ab initio computational study of sodium and lithium storage in amorphous (glassy) carbon (a-C) vs. graphite. Amorphous structures are obtained by fitting s…
Highly Accurate Local Pseudopotentials of Li, Na, and Mg for Orbital Free Density Functional Theory
Fleur Legrain, Sergei Manzhos
We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functio…
Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon
Fleur Legrain, Sergei Manzhos
While Si is an effective insertion type anode for Li-ion batteries, crystalline Si has been shown to be unsuitable for Na and Mg storage due, in particular, to insufficient binding…
Comparative Computational Study of the Energetics of Li, Na, and Mg Storage in Amorphous and Crystalline Silicon
Fleur Legrain, Oleksandr I. Malyi, Sergei Manzhos
To assess the potential of amorphous Si (a-Si) as an anode for Li, Na, and Mg-ion batteries, the energetics of Li, Na, and Mg atoms in a-Si are computed from first-principles and c…
In search of high performance anode materials for Mg batteries: computational studies of Mg in Ge, Si, and Sn
Oleksandr I. Malyi, Teck L. Tan, Sergei Manzhos
We present ab initio studies of structures, energetics, and diffusion properties of Mg in Si, Ge, and Sn diamond structures to evaluate their potential as insertion type anode mate…